Molecule SMILES: CC1OC2C3C=CC1C23
Rotational constants A, B, C (GHz): 2.97505, 1.85829, 1.52151
Dipole moment mu (Debye): 1.2352
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 937.9089
Zero-point vibrational energy (Hartree): 0.16159
Internal energy at 0 K (Hartree): -385.885374
Internal energy at 298.15 K (Hartree): -385.878492
Enthalpy at 298.15 K (Hartree): -385.877548
Free energy at 298.15 K (Hartree): -385.916223
Heat capacity at 298.15 K (cal/mol K): 28.911
Atomization energy at 0 K (kcal/mol): -1910.0677425011
Atomization energy at 298.15 K (kcal/mol): -1922.636747771
Atomization enthalpy at 298.15 K (kcal/mol): -1933.305655789
Atomization free energy at 298.15 K (kcal/mol): -1780.170869465