Molecule SMILES: Cc1[nH]c(=O)c(=O)on1
Rotational constants A, B, C (GHz): 3.11846, 1.46935, 1.00505
Dipole moment mu (Debye): 6.3533
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1088.7899
Zero-point vibrational energy (Hartree): 0.088541
Internal energy at 0 K (Hartree): -489.91108
Internal energy at 298.15 K (Hartree): -489.903302
Enthalpy at 298.15 K (Hartree): -489.902358
Free energy at 298.15 K (Hartree): -489.943747
Heat capacity at 298.15 K (cal/mol K): 28.135
Atomization energy at 0 K (kcal/mol): -1356.3236804691
Atomization energy at 298.15 K (kcal/mol): -1362.996611175
Atomization enthalpy at 298.15 K (kcal/mol): -1370.107543163
Atomization free energy at 298.15 K (kcal/mol): -1266.552242929