Molecule SMILES: CC1CC(C)=CCC1O
Rotational constants A, B, C (GHz): 2.32784, 1.35684, 1.04116
Dipole moment mu (Debye): 1.6211
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1283.8572
Zero-point vibrational energy (Hartree): 0.205902
Internal energy at 0 K (Hartree): -388.322084
Internal energy at 298.15 K (Hartree): -388.312509
Enthalpy at 298.15 K (Hartree): -388.311565
Free energy at 298.15 K (Hartree): -388.355803
Heat capacity at 298.15 K (cal/mol K): 37.246
Atomization energy at 0 K (kcal/mol): -2183.4219580631
Atomization energy at 298.15 K (kcal/mol): -2197.8552925721
Atomization enthalpy at 298.15 K (kcal/mol): -2210.89618461
Atomization free energy at 298.15 K (kcal/mol): -2028.5841123131