Molecule SMILES: CC1C2C(=O)CC12C=O
Rotational constants A, B, C (GHz): 2.34197, 1.41819, 1.06207
Dipole moment mu (Debye): 3.4784
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1154.0318
Zero-point vibrational energy (Hartree): 0.134067
Internal energy at 0 K (Hartree): -421.83299
Internal energy at 298.15 K (Hartree): -421.824483
Enthalpy at 298.15 K (Hartree): -421.823539
Free energy at 298.15 K (Hartree): -421.86633
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1740.8630781961
Atomization energy at 298.15 K (kcal/mol): -1750.634648344
Atomization enthalpy at 298.15 K (kcal/mol): -1760.117564352
Atomization free energy at 298.15 K (kcal/mol): -1625.644268179