Molecule SMILES: CCCCC1CC1(C)O
Rotational constants A, B, C (GHz): 4.32074, 0.5855, 0.56244
Dipole moment mu (Debye): 1.2722
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 2109.2033
Zero-point vibrational energy (Hartree): 0.22632
Internal energy at 0 K (Hartree): -389.489319
Internal energy at 298.15 K (Hartree): -389.478072
Enthalpy at 298.15 K (Hartree): -389.477128
Free energy at 298.15 K (Hartree): -389.526171
Heat capacity at 298.15 K (cal/mol K): 41.404
Atomization energy at 0 K (kcal/mol): -2288.0208057641
Atomization energy at 298.15 K (kcal/mol): -2303.1820507131
Atomization enthalpy at 298.15 K (kcal/mol): -2317.408934761
Atomization free energy at 298.15 K (kcal/mol): -2121.777983939