Molecule SMILES: O=CC12C3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.75494, 1.48792, 1.25556
Dipole moment mu (Debye): 4.0755
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1013.9992
Zero-point vibrational energy (Hartree): 0.112455
Internal energy at 0 K (Hartree): -420.605004
Internal energy at 298.15 K (Hartree): -420.597804
Enthalpy at 298.15 K (Hartree): -420.59686
Free energy at 298.15 K (Hartree): -420.637097
Heat capacity at 298.15 K (cal/mol K): 27.193
Atomization energy at 0 K (kcal/mol): -1598.1424312361
Atomization energy at 298.15 K (kcal/mol): -1606.957050159
Atomization enthalpy at 298.15 K (kcal/mol): -1615.253974157
Atomization free energy at 298.15 K (kcal/mol): -1495.512079268