Molecule SMILES: CC12CC1OCC2=O
Rotational constants A, B, C (GHz): 2.75343, 2.55432, 1.58813
Dipole moment mu (Debye): 2.1249
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 823.9994
Zero-point vibrational energy (Hartree): 0.129997
Internal energy at 0 K (Hartree): -383.748516
Internal energy at 298.15 K (Hartree): -383.74115
Enthalpy at 298.15 K (Hartree): -383.740205
Free energy at 298.15 K (Hartree): -383.780022
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1591.7029338781
Atomization energy at 298.15 K (kcal/mol): -1601.3013115421
Atomization enthalpy at 298.15 K (kcal/mol): -1610.191231545
Atomization free energy at 298.15 K (kcal/mol): -1484.46039076