Molecule SMILES: CC1OC2C1C1CC21C
Rotational constants A, B, C (GHz): 3.95451, 1.20443, 1.12865
Dipole moment mu (Debye): 1.6412
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1194.8706
Zero-point vibrational energy (Hartree): 0.182237
Internal energy at 0 K (Hartree): -387.042102
Internal energy at 298.15 K (Hartree): -387.033729
Enthalpy at 298.15 K (Hartree): -387.032785
Free energy at 298.15 K (Hartree): -387.074517
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -2008.0733531391
Atomization energy at 298.15 K (kcal/mol): -2021.483847978
Atomization enthalpy at 298.15 K (kcal/mol): -2033.338748006
Atomization free energy at 298.15 K (kcal/mol): -1865.788197425