Molecule SMILES: CC1(CCC=C1CO)C
Rotational constants A, B, C (GHz): 2.17241, 1.35788, 1.03787
Dipole moment mu (Debye): 1.4403
Isotropic polarizability alpha (Bohr^3): 87.54
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1288.711
Zero-point vibrational energy (Hartree): 0.204728
Internal energy at 0 K (Hartree): -388.307555
Internal energy at 298.15 K (Hartree): -388.29748
Enthalpy at 298.15 K (Hartree): -388.296536
Free energy at 298.15 K (Hartree): -388.342131
Heat capacity at 298.15 K (cal/mol K): 38.135
Atomization energy at 0 K (kcal/mol): -2174.304879802
Atomization energy at 298.15 K (kcal/mol): -2188.4244598111
Atomization enthalpy at 298.15 K (kcal/mol): -2201.465351849
Atomization free energy at 298.15 K (kcal/mol): -2020.0048092651