Molecule SMILES: CC1CCC2OC2C=C1
Rotational constants A, B, C (GHz): 3.11406, 1.31331, 1.03513
Dipole moment mu (Debye): 2.1009
Isotropic polarizability alpha (Bohr^3): 83.0
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1208.4487
Zero-point vibrational energy (Hartree): 0.183938
Internal energy at 0 K (Hartree): -387.082596
Internal energy at 298.15 K (Hartree): -387.074377
Enthalpy at 298.15 K (Hartree): -387.073433
Free energy at 298.15 K (Hartree): -387.114976
Heat capacity at 298.15 K (cal/mol K): 32.822
Atomization energy at 0 K (kcal/mol): -2033.4837025851
Atomization energy at 298.15 K (kcal/mol): -2046.9908338101
Atomization enthalpy at 298.15 K (kcal/mol): -2058.845733838
Atomization free energy at 298.15 K (kcal/mol): -1891.1765840561