Molecule SMILES: c1(=O)[nH]nn[nH]1
Rotational constants A, B, C (GHz): 9.9632, 3.97553, 2.84165
Dipole moment mu (Debye): 0.3207
Isotropic polarizability alpha (Bohr^3): 36.4
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 407.6505
Zero-point vibrational energy (Hartree): 0.051932
Internal energy at 0 K (Hartree): -333.464063
Internal energy at 298.15 K (Hartree): -333.459537
Enthalpy at 298.15 K (Hartree): -333.458592
Free energy at 298.15 K (Hartree): -333.491833
Heat capacity at 298.15 K (cal/mol K): 15.761
Atomization energy at 0 K (kcal/mol): -763.504005498
Atomization energy at 298.15 K (kcal/mol): -767.772949225
Atomization enthalpy at 298.15 K (kcal/mol): -771.920156206
Atomization free energy at 298.15 K (kcal/mol): -711.307806878