Molecule SMILES: CC1C2CC2C(O)C1=O
Rotational constants A, B, C (GHz): 2.33003, 1.77829, 1.18467
Dipole moment mu (Debye): 2.7146
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1074.6696
Zero-point vibrational energy (Hartree): 0.15919
Internal energy at 0 K (Hartree): -423.046526
Internal energy at 298.15 K (Hartree): -423.038092
Enthalpy at 298.15 K (Hartree): -423.037148
Free energy at 298.15 K (Hartree): -423.079394
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -1874.516220106
Atomization energy at 298.15 K (kcal/mol): -1886.1107038991
Atomization enthalpy at 298.15 K (kcal/mol): -1896.779611917
Atomization free energy at 298.15 K (kcal/mol): -1745.6302640691