Molecule SMILES: CC1CC2OC(=O)C12
Rotational constants A, B, C (GHz): 3.13999, 2.22845, 1.58966
Dipole moment mu (Debye): 4.1447
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 828.1928
Zero-point vibrational energy (Hartree): 0.131069
Internal energy at 0 K (Hartree): -383.755875
Internal energy at 298.15 K (Hartree): -383.748889
Enthalpy at 298.15 K (Hartree): -383.747945
Free energy at 298.15 K (Hartree): -383.787186
Heat capacity at 298.15 K (cal/mol K): 26.377
Atomization energy at 0 K (kcal/mol): -1596.3207726091
Atomization energy at 298.15 K (kcal/mol): -1606.1576036931
Atomization enthalpy at 298.15 K (kcal/mol): -1615.048151205
Atomization free energy at 298.15 K (kcal/mol): -1488.9558652361