Molecule SMILES: CCC1C(C)C=CC1O
Rotational constants A, B, C (GHz): 2.16284, 1.43045, 1.07565
Dipole moment mu (Debye): 1.6876
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1258.2326
Zero-point vibrational energy (Hartree): 0.205688
Internal energy at 0 K (Hartree): -388.306987
Internal energy at 298.15 K (Hartree): -388.297197
Enthalpy at 298.15 K (Hartree): -388.296253
Free energy at 298.15 K (Hartree): -388.341321
Heat capacity at 298.15 K (cal/mol K): 37.411
Atomization energy at 0 K (kcal/mol): -2173.9484546901
Atomization energy at 298.15 K (kcal/mol): -2188.2468747641
Atomization enthalpy at 298.15 K (kcal/mol): -2201.287766802
Atomization free energy at 298.15 K (kcal/mol): -2019.4965269751