Molecule SMILES: CC12NC(CC=C1)C2=O
Rotational constants A, B, C (GHz): 2.39252, 1.84529, 1.4542
Dipole moment mu (Debye): 1.6709
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 981.3027
Zero-point vibrational energy (Hartree): 0.148682
Internal energy at 0 K (Hartree): -401.950027
Internal energy at 298.15 K (Hartree): -401.942263
Enthalpy at 298.15 K (Hartree): -401.941319
Free energy at 298.15 K (Hartree): -401.981906
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1802.033910534
Atomization energy at 298.15 K (kcal/mol): -1813.1602726131
Atomization enthalpy at 298.15 K (kcal/mol): -1823.236184626
Atomization free energy at 298.15 K (kcal/mol): -1679.160745735