Molecule SMILES: CC12COC1C2C#N
Rotational constants A, B, C (GHz): 3.35752, 1.845, 1.5205
Dipole moment mu (Debye): 5.1322
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 866.3689
Zero-point vibrational energy (Hartree): 0.118585
Internal energy at 0 K (Hartree): -362.633623
Internal energy at 298.15 K (Hartree): -362.626284
Enthalpy at 298.15 K (Hartree): -362.62534
Free energy at 298.15 K (Hartree): -362.665136
Heat capacity at 298.15 K (cal/mol K): 27.065
Atomization energy at 0 K (kcal/mol): -1507.6782237601
Atomization energy at 298.15 K (kcal/mol): -1516.404991423
Atomization enthalpy at 298.15 K (kcal/mol): -1524.70254293
Atomization free energy at 298.15 K (kcal/mol): -1407.073470844