Molecule SMILES: CCCC1CC(C)C1O
Rotational constants A, B, C (GHz): 2.56032, 0.88181, 0.82202
Dipole moment mu (Debye): 1.4159
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1613.7913
Zero-point vibrational energy (Hartree): 0.227894
Internal energy at 0 K (Hartree): -389.489542
Internal energy at 298.15 K (Hartree): -389.478807
Enthalpy at 298.15 K (Hartree): -389.477863
Free energy at 298.15 K (Hartree): -389.525493
Heat capacity at 298.15 K (cal/mol K): 39.9
Atomization energy at 0 K (kcal/mol): -2288.160740271
Atomization energy at 298.15 K (kcal/mol): -2303.6432698281
Atomization enthalpy at 298.15 K (kcal/mol): -2317.870153876
Atomization free energy at 298.15 K (kcal/mol): -2121.3525328371