Molecule SMILES: C(C=O)Oc1n[nH]nn1
Rotational constants A, B, C (GHz): 7.67369, 0.7632, 0.69718
Dipole moment mu (Debye): 3.0675
Isotropic polarizability alpha (Bohr^3): 60.66
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1467.4084
Zero-point vibrational energy (Hartree): 0.088925
Internal energy at 0 K (Hartree): -486.037496
Internal energy at 298.15 K (Hartree): -486.029558
Enthalpy at 298.15 K (Hartree): -486.028614
Free energy at 298.15 K (Hartree): -486.071932
Heat capacity at 298.15 K (cal/mol K): 26.436
Atomization energy at 0 K (kcal/mol): -1274.775748374
Atomization energy at 298.15 K (kcal/mol): -1281.347650131
Atomization enthalpy at 298.15 K (kcal/mol): -1288.458582119
Atomization free energy at 298.15 K (kcal/mol): -1185.754184089