Molecule SMILES: C1C2CC3CN=COC123
Rotational constants A, B, C (GHz): 3.11405, 1.78905, 1.27689
Dipole moment mu (Debye): 1.9256
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 982.8922
Zero-point vibrational energy (Hartree): 0.150429
Internal energy at 0 K (Hartree): -401.927462
Internal energy at 298.15 K (Hartree): -401.920546
Enthalpy at 298.15 K (Hartree): -401.919602
Free energy at 298.15 K (Hartree): -401.958825
Heat capacity at 298.15 K (cal/mol K): 27.884
Atomization energy at 0 K (kcal/mol): -1787.874169949
Atomization energy at 298.15 K (kcal/mol): -1799.5326596601
Atomization enthalpy at 298.15 K (kcal/mol): -1809.608571673
Atomization free energy at 298.15 K (kcal/mol): -1664.6772105061