Molecule SMILES: CCCCC1C(C)C1O
Rotational constants A, B, C (GHz): 3.27976, 0.67865, 0.6421
Dipole moment mu (Debye): 1.2777
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1922.3996
Zero-point vibrational energy (Hartree): 0.227158
Internal energy at 0 K (Hartree): -389.483969
Internal energy at 298.15 K (Hartree): -389.472713
Enthalpy at 298.15 K (Hartree): -389.471769
Free energy at 298.15 K (Hartree): -389.521084
Heat capacity at 298.15 K (cal/mol K): 40.775
Atomization energy at 0 K (kcal/mol): -2284.6636326141
Atomization energy at 298.15 K (kcal/mol): -2299.8192299821
Atomization enthalpy at 298.15 K (kcal/mol): -2314.04611403
Atomization free energy at 298.15 K (kcal/mol): -2118.585845656