Molecule SMILES: CC1C(O)C2CC12C=O
Rotational constants A, B, C (GHz): 3.05222, 1.22964, 1.03583
Dipole moment mu (Debye): 3.6378
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1191.4241
Zero-point vibrational energy (Hartree): 0.157555
Internal energy at 0 K (Hartree): -423.010638
Internal energy at 298.15 K (Hartree): -423.001505
Enthalpy at 298.15 K (Hartree): -423.00056
Free energy at 298.15 K (Hartree): -423.044352
Heat capacity at 298.15 K (cal/mol K): 33.92
Atomization energy at 0 K (kcal/mol): -1851.996177114
Atomization energy at 298.15 K (kcal/mol): -1863.152032116
Atomization enthalpy at 298.15 K (kcal/mol): -1873.820312625
Atomization free energy at 298.15 K (kcal/mol): -1723.641093691