Molecule SMILES: CC12OC1(CC=C2)C#N
Rotational constants A, B, C (GHz): 2.62878, 1.67291, 1.21537
Dipole moment mu (Debye): 4.181
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1027.1624
Zero-point vibrational energy (Hartree): 0.123581
Internal energy at 0 K (Hartree): -400.757967
Internal energy at 298.15 K (Hartree): -400.750026
Enthalpy at 298.15 K (Hartree): -400.749082
Free energy at 298.15 K (Hartree): -400.790174
Heat capacity at 298.15 K (cal/mol K): 30.315
Atomization energy at 0 K (kcal/mol): -1681.8571519081
Atomization energy at 298.15 K (kcal/mol): -1691.095339406
Atomization enthalpy at 298.15 K (kcal/mol): -1699.985259409
Atomization free energy at 298.15 K (kcal/mol): -1572.560771833