Molecule SMILES: C1CC12C(=O)C=CC2=O
Rotational constants A, B, C (GHz): 2.34026, 2.02123, 1.18393
Dipole moment mu (Debye): 0.9329
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 991.8925
Zero-point vibrational energy (Hartree): 0.113152
Internal energy at 0 K (Hartree): -420.67223
Internal energy at 298.15 K (Hartree): -420.664797
Enthalpy at 298.15 K (Hartree): -420.663853
Free energy at 298.15 K (Hartree): -420.704244
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1640.3273512701
Atomization energy at 298.15 K (kcal/mol): -1648.995760596
Atomization enthalpy at 298.15 K (kcal/mol): -1657.292684594
Atomization free energy at 298.15 K (kcal/mol): -1537.6474260911