Molecule SMILES: CC1(CCC1O)C1CO1
Rotational constants A, B, C (GHz): 2.58955, 1.22772, 1.18645
Dipole moment mu (Debye): 0.7874
Isotropic polarizability alpha (Bohr^3): 78.0
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1191.0756
Zero-point vibrational energy (Hartree): 0.181013
Internal energy at 0 K (Hartree): -424.192587
Internal energy at 298.15 K (Hartree): -424.183137
Enthalpy at 298.15 K (Hartree): -424.182193
Free energy at 298.15 K (Hartree): -424.2266
Heat capacity at 298.15 K (cal/mol K): 35.62
Atomization energy at 0 K (kcal/mol): -1965.8281922411
Atomization energy at 298.15 K (kcal/mol): -1978.5622323781
Atomization enthalpy at 298.15 K (kcal/mol): -1990.417132406
Atomization free energy at 298.15 K (kcal/mol): -1824.2897722371