Molecule SMILES: CC1CCC=CC(C)O1
Rotational constants A, B, C (GHz): 1.98309, 1.61585, 0.94648
Dipole moment mu (Debye): 1.0939
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1318.1288
Zero-point vibrational energy (Hartree): 0.205705
Internal energy at 0 K (Hartree): -388.305659
Internal energy at 298.15 K (Hartree): -388.296234
Enthalpy at 298.15 K (Hartree): -388.295289
Free energy at 298.15 K (Hartree): -388.340153
Heat capacity at 298.15 K (cal/mol K): 36.365
Atomization energy at 0 K (kcal/mol): -2173.1151227381
Atomization energy at 298.15 K (kcal/mol): -2187.6425835971
Atomization enthalpy at 298.15 K (kcal/mol): -2200.682848126
Atomization free energy at 298.15 K (kcal/mol): -2018.7635964631