Molecule SMILES: CC1OC2CCC1C2C
Rotational constants A, B, C (GHz): 2.24166, 1.72282, 1.42246
Dipole moment mu (Debye): 1.4465
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1086.0078
Zero-point vibrational energy (Hartree): 0.208193
Internal energy at 0 K (Hartree): -388.315815
Internal energy at 298.15 K (Hartree): -388.307505
Enthalpy at 298.15 K (Hartree): -388.30656
Free energy at 298.15 K (Hartree): -388.34806
Heat capacity at 298.15 K (cal/mol K): 33.8
Atomization energy at 0 K (kcal/mol): -2179.488104142
Atomization energy at 298.15 K (kcal/mol): -2194.715237536
Atomization enthalpy at 298.15 K (kcal/mol): -2207.755502065
Atomization free energy at 298.15 K (kcal/mol): -2023.725310126