Molecule SMILES: CC1C(O)C2(O)CCC12
Rotational constants A, B, C (GHz): 2.12775, 1.69077, 1.28563
Dipole moment mu (Debye): 1.3615
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1094.5843
Zero-point vibrational energy (Hartree): 0.181545
Internal energy at 0 K (Hartree): -424.197259
Internal energy at 298.15 K (Hartree): -424.187997
Enthalpy at 298.15 K (Hartree): -424.187053
Free energy at 298.15 K (Hartree): -424.230704
Heat capacity at 298.15 K (cal/mol K): 35.949
Atomization energy at 0 K (kcal/mol): -1968.759914289
Atomization energy at 298.15 K (kcal/mol): -1981.611926118
Atomization enthalpy at 298.15 K (kcal/mol): -1993.466826146
Atomization free energy at 298.15 K (kcal/mol): -1826.865069173