Molecule SMILES: CC12CC3CN=C(O1)C23
Rotational constants A, B, C (GHz): 3.56466, 1.72667, 1.41787
Dipole moment mu (Debye): 3.8214
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 945.4393
Zero-point vibrational energy (Hartree): 0.148467
Internal energy at 0 K (Hartree): -401.892048
Internal energy at 298.15 K (Hartree): -401.88501
Enthalpy at 298.15 K (Hartree): -401.884065
Free energy at 298.15 K (Hartree): -401.922937
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1765.651566223
Atomization energy at 298.15 K (kcal/mol): -1777.2334998361
Atomization enthalpy at 298.15 K (kcal/mol): -1787.30878434
Atomization free energy at 298.15 K (kcal/mol): -1642.1571675141