Molecule SMILES: C(C=O)c1nnon1
Rotational constants A, B, C (GHz): 6.80831, 1.17394, 1.08397
Dipole moment mu (Debye): 1.4196
Isotropic polarizability alpha (Bohr^3): 53.05
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0845
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 999.8042
Zero-point vibrational energy (Hartree): 0.070386
Internal energy at 0 K (Hartree): -430.666858
Internal energy at 298.15 K (Hartree): -430.659994
Enthalpy at 298.15 K (Hartree): -430.65905
Free energy at 298.15 K (Hartree): -430.699518
Heat capacity at 298.15 K (cal/mol K): 22.802
Atomization energy at 0 K (kcal/mol): -1094.991909838
Atomization energy at 298.15 K (kcal/mol): -1100.460650773
Atomization enthalpy at 298.15 K (kcal/mol): -1106.38621826
Atomization free energy at 298.15 K (kcal/mol): -1020.9765957791