Molecule SMILES: OC1CC2CCC(O)C12
Rotational constants A, B, C (GHz): 2.07583, 1.92117, 1.2429
Dipole moment mu (Debye): 2.0782
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1072.8025
Zero-point vibrational energy (Hartree): 0.185097
Internal energy at 0 K (Hartree): -424.226539
Internal energy at 298.15 K (Hartree): -424.218497
Enthalpy at 298.15 K (Hartree): -424.217553
Free energy at 298.15 K (Hartree): -424.258908
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1987.1333778091
Atomization energy at 298.15 K (kcal/mol): -2000.7509506181
Atomization enthalpy at 298.15 K (kcal/mol): -2012.605850646
Atomization free energy at 298.15 K (kcal/mol): -1844.5633330091