Molecule SMILES: CC1CCCC(CO)O1
Rotational constants A, B, C (GHz): 2.26923, 1.28264, 0.87155
Dipole moment mu (Debye): 2.5981
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1387.7626
Zero-point vibrational energy (Hartree): 0.206725
Internal energy at 0 K (Hartree): -425.448178
Internal energy at 298.15 K (Hartree): -425.438867
Enthalpy at 298.15 K (Hartree): -425.437923
Free energy at 298.15 K (Hartree): -425.481982
Heat capacity at 298.15 K (cal/mol K): 36.101
Atomization energy at 0 K (kcal/mol): -2125.8712251461
Atomization energy at 298.15 K (kcal/mol): -2140.4695945221
Atomization enthalpy at 298.15 K (kcal/mol): -2153.5104865601
Atomization free energy at 298.15 K (kcal/mol): -1970.8306939891