Molecule SMILES: CCCCCC1CC1O
Rotational constants A, B, C (GHz): 4.82769, 0.50195, 0.48052
Dipole moment mu (Debye): 1.337
Isotropic polarizability alpha (Bohr^3): 90.69
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 2383.4194
Zero-point vibrational energy (Hartree): 0.227443
Internal energy at 0 K (Hartree): -389.482957
Internal energy at 298.15 K (Hartree): -389.471888
Enthalpy at 298.15 K (Hartree): -389.470944
Free energy at 298.15 K (Hartree): -389.520252
Heat capacity at 298.15 K (cal/mol K): 40.158
Atomization energy at 0 K (kcal/mol): -2284.0285935061
Atomization energy at 298.15 K (kcal/mol): -2299.3015350571
Atomization enthalpy at 298.15 K (kcal/mol): -2313.528419105
Atomization free energy at 298.15 K (kcal/mol): -2118.0637581681