Molecule SMILES: CC(=O)C1C2C3CN1C23
Rotational constants A, B, C (GHz): 3.45489, 1.42103, 1.22113
Dipole moment mu (Debye): 3.7117
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1058.3804
Zero-point vibrational energy (Hartree): 0.147184
Internal energy at 0 K (Hartree): -401.881744
Internal energy at 298.15 K (Hartree): -401.873829
Enthalpy at 298.15 K (Hartree): -401.872885
Free energy at 298.15 K (Hartree): -401.915103
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -1759.1857134871
Atomization energy at 298.15 K (kcal/mol): -1770.217321707
Atomization enthalpy at 298.15 K (kcal/mol): -1780.29323372
Atomization free energy at 298.15 K (kcal/mol): -1637.241262008