Molecule SMILES: CC1(CO)CC=CC1=O
Rotational constants A, B, C (GHz): 2.46674, 1.52835, 1.24508
Dipole moment mu (Debye): 4.2499
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1081.7683
Zero-point vibrational energy (Hartree): 0.159341
Internal energy at 0 K (Hartree): -423.066462
Internal energy at 298.15 K (Hartree): -423.057818
Enthalpy at 298.15 K (Hartree): -423.056873
Free energy at 298.15 K (Hartree): -423.099557
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -1887.0262395301
Atomization energy at 298.15 K (kcal/mol): -1898.488946433
Atomization enthalpy at 298.15 K (kcal/mol): -1909.157226942
Atomization free energy at 298.15 K (kcal/mol): -1758.282728036