Molecule SMILES: CCC12CC1C(O)C2O
Rotational constants A, B, C (GHz): 2.98002, 1.22026, 1.03791
Dipole moment mu (Debye): 2.1675
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1240.0644
Zero-point vibrational energy (Hartree): 0.181627
Internal energy at 0 K (Hartree): -424.20074
Internal energy at 298.15 K (Hartree): -424.191251
Enthalpy at 298.15 K (Hartree): -424.190307
Free energy at 298.15 K (Hartree): -424.234928
Heat capacity at 298.15 K (cal/mol K): 35.992
Atomization energy at 0 K (kcal/mol): -1970.9442731181
Atomization energy at 298.15 K (kcal/mol): -1983.6538404041
Atomization enthalpy at 298.15 K (kcal/mol): -1995.5087404321
Atomization free energy at 298.15 K (kcal/mol): -1829.5156671891