Molecule SMILES: CC1CCCC(O)C1C
Rotational constants A, B, C (GHz): 2.12271, 1.44438, 1.02967
Dipole moment mu (Debye): 1.4217
Isotropic polarizability alpha (Bohr^3): 88.0
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1294.8608
Zero-point vibrational energy (Hartree): 0.230112
Internal energy at 0 K (Hartree): -389.520595
Internal energy at 298.15 K (Hartree): -389.510849
Enthalpy at 298.15 K (Hartree): -389.509905
Free energy at 298.15 K (Hartree): -389.554207
Heat capacity at 298.15 K (cal/mol K): 38.623
Atomization energy at 0 K (kcal/mol): -2307.6467772481
Atomization energy at 298.15 K (kcal/mol): -2323.7499132061
Atomization enthalpy at 298.15 K (kcal/mol): -2337.976797254
Atomization free energy at 298.15 K (kcal/mol): -2139.3708262631