Molecule SMILES: CC1CC1C1C(C)C1O
Rotational constants A, B, C (GHz): 2.58524, 1.09993, 0.9213
Dipole moment mu (Debye): 1.2041
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1397.3899
Zero-point vibrational energy (Hartree): 0.20436
Internal energy at 0 K (Hartree): -388.261989
Internal energy at 298.15 K (Hartree): -388.251737
Enthalpy at 298.15 K (Hartree): -388.250793
Free energy at 298.15 K (Hartree): -388.297542
Heat capacity at 298.15 K (cal/mol K): 38.258
Atomization energy at 0 K (kcal/mol): -2145.7118047081
Atomization energy at 298.15 K (kcal/mol): -2159.7203156241
Atomization enthalpy at 298.15 K (kcal/mol): -2172.761207662
Atomization free energy at 298.15 K (kcal/mol): -1992.0248104641