Molecule SMILES: C(C=O)c1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 6.76603, 0.8201, 0.74169
Dipole moment mu (Debye): 4.4366
Isotropic polarizability alpha (Bohr^3): 60.79
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1392.0656
Zero-point vibrational energy (Hartree): 0.088156
Internal energy at 0 K (Hartree): -489.909746
Internal energy at 298.15 K (Hartree): -489.901758
Enthalpy at 298.15 K (Hartree): -489.900814
Free energy at 298.15 K (Hartree): -489.943888
Heat capacity at 298.15 K (cal/mol K): 27.581
Atomization energy at 0 K (kcal/mol): -1355.4865834631
Atomization energy at 298.15 K (kcal/mol): -1362.027737279
Atomization enthalpy at 298.15 K (kcal/mol): -1369.1386692671
Atomization free energy at 298.15 K (kcal/mol): -1266.6407216981