Molecule SMILES: CC1C2C1C1C2NC1=O
Rotational constants A, B, C (GHz): 3.18013, 1.3547, 1.20133
Dipole moment mu (Debye): 3.744
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1092.7311
Zero-point vibrational energy (Hartree): 0.148593
Internal energy at 0 K (Hartree): -401.929119
Internal energy at 298.15 K (Hartree): -401.921514
Enthalpy at 298.15 K (Hartree): -401.92057
Free energy at 298.15 K (Hartree): -401.961017
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1788.9139523621
Atomization energy at 298.15 K (kcal/mol): -1800.1400883721
Atomization enthalpy at 298.15 K (kcal/mol): -1810.216000385
Atomization free energy at 298.15 K (kcal/mol): -1666.0527102341