Molecule SMILES: CC(C)C1CC=CCO1
Rotational constants A, B, C (GHz): 3.03581, 1.13299, 0.98555
Dipole moment mu (Debye): 1.0257
Isotropic polarizability alpha (Bohr^3): 87.17
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1333.6806
Zero-point vibrational energy (Hartree): 0.205831
Internal energy at 0 K (Hartree): -388.307215
Internal energy at 298.15 K (Hartree): -388.297754
Enthalpy at 298.15 K (Hartree): -388.29681
Free energy at 298.15 K (Hartree): -388.341321
Heat capacity at 298.15 K (cal/mol K): 36.153
Atomization energy at 0 K (kcal/mol): -2174.091526742
Atomization energy at 298.15 K (kcal/mol): -2188.5963972771
Atomization enthalpy at 298.15 K (kcal/mol): -2201.637289315
Atomization free energy at 298.15 K (kcal/mol): -2019.4965269751