Molecule SMILES: CCC12OC1C=CC2C
Rotational constants A, B, C (GHz): 2.57459, 1.51994, 1.15848
Dipole moment mu (Debye): 1.7166
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1153.4203
Zero-point vibrational energy (Hartree): 0.181977
Internal energy at 0 K (Hartree): -387.089789
Internal energy at 298.15 K (Hartree): -387.080854
Enthalpy at 298.15 K (Hartree): -387.07991
Free energy at 298.15 K (Hartree): -387.123376
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -2037.997374822
Atomization energy at 298.15 K (kcal/mol): -2051.055209603
Atomization enthalpy at 298.15 K (kcal/mol): -2062.910109631
Atomization free energy at 298.15 K (kcal/mol): -1896.447659656