Molecule SMILES: CC1CCCC1O
Rotational constants A, B, C (GHz): 3.59653, 2.5718, 1.89484
Dipole moment mu (Debye): 1.3559
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 764.9941
Zero-point vibrational energy (Hartree): 0.172695
Internal energy at 0 K (Hartree): -310.938583
Internal energy at 298.15 K (Hartree): -310.930911
Enthalpy at 298.15 K (Hartree): -310.929967
Free energy at 298.15 K (Hartree): -310.970575
Heat capacity at 298.15 K (cal/mol K): 28.595
Atomization energy at 0 K (kcal/mol): -1750.810350864
Atomization energy at 298.15 K (kcal/mol): -1762.882369006
Atomization enthalpy at 298.15 K (kcal/mol): -1773.552532042
Atomization free energy at 298.15 K (kcal/mol): -1626.513995653