Molecule SMILES: ON=C1CNC1CC=O
Rotational constants A, B, C (GHz): 3.74792, 0.81727, 0.69516
Dipole moment mu (Debye): 3.0542
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1542.0776
Zero-point vibrational energy (Hartree): 0.133906
Internal energy at 0 K (Hartree): -455.077444
Internal energy at 298.15 K (Hartree): -455.068142
Enthalpy at 298.15 K (Hartree): -455.067198
Free energy at 298.15 K (Hartree): -455.112947
Heat capacity at 298.15 K (cal/mol K): 32.56
Atomization energy at 0 K (kcal/mol): -1596.70920068
Atomization energy at 298.15 K (kcal/mol): -1605.9806461551
Atomization enthalpy at 298.15 K (kcal/mol): -1615.463562163
Atomization free energy at 298.15 K (kcal/mol): -1482.231478792