Molecule SMILES: CC1C2C1C(C)(C)C2O
Rotational constants A, B, C (GHz): 2.23429, 1.46859, 1.20266
Dipole moment mu (Debye): 1.068
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1194.4466
Zero-point vibrational energy (Hartree): 0.203906
Internal energy at 0 K (Hartree): -388.262229
Internal energy at 298.15 K (Hartree): -388.252326
Enthalpy at 298.15 K (Hartree): -388.251382
Free energy at 298.15 K (Hartree): -388.295923
Heat capacity at 298.15 K (cal/mol K): 38.62
Atomization energy at 0 K (kcal/mol): -2145.8624068681
Atomization energy at 298.15 K (kcal/mol): -2160.0899184251
Atomization enthalpy at 298.15 K (kcal/mol): -2173.130810463
Atomization free energy at 298.15 K (kcal/mol): -1991.0088733931