Molecule SMILES: CC(O)C1C2CCC12
Rotational constants A, B, C (GHz): 3.60591, 1.50613, 1.34725
Dipole moment mu (Debye): 1.5655
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1017.1013
Zero-point vibrational energy (Hartree): 0.176976
Internal energy at 0 K (Hartree): -348.972067
Internal energy at 298.15 K (Hartree): -348.963718
Enthalpy at 298.15 K (Hartree): -348.962773
Free energy at 298.15 K (Hartree): -349.005154
Heat capacity at 298.15 K (cal/mol K): 31.71
Atomization energy at 0 K (kcal/mol): -1867.973811272
Atomization energy at 298.15 K (kcal/mol): -1880.510186074
Atomization enthalpy at 298.15 K (kcal/mol): -1891.772090097
Atomization free energy at 298.15 K (kcal/mol): -1735.237460011