Molecule SMILES: CC1CC=C(C)CC1O
Rotational constants A, B, C (GHz): 2.87213, 1.20705, 1.01067
Dipole moment mu (Debye): 1.579
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1307.597
Zero-point vibrational energy (Hartree): 0.20602
Internal energy at 0 K (Hartree): -388.322077
Internal energy at 298.15 K (Hartree): -388.312543
Enthalpy at 298.15 K (Hartree): -388.311599
Free energy at 298.15 K (Hartree): -388.355738
Heat capacity at 298.15 K (cal/mol K): 37.164
Atomization energy at 0 K (kcal/mol): -2183.4175655
Atomization energy at 298.15 K (kcal/mol): -2197.8766278781
Atomization enthalpy at 298.15 K (kcal/mol): -2210.917519916
Atomization free energy at 298.15 K (kcal/mol): -2028.543324228