Molecule SMILES: O=CCC1COCC=C1
Rotational constants A, B, C (GHz): 4.01524, 0.91863, 0.78636
Dipole moment mu (Debye): 1.608
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1425.1751
Zero-point vibrational energy (Hartree): 0.159059
Internal energy at 0 K (Hartree): -423.036446
Internal energy at 298.15 K (Hartree): -423.027785
Enthalpy at 298.15 K (Hartree): -423.026841
Free energy at 298.15 K (Hartree): -423.07091
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1868.1909293861
Atomization energy at 298.15 K (kcal/mol): -1879.642968636
Atomization enthalpy at 298.15 K (kcal/mol): -1890.311876654
Atomization free energy at 298.15 K (kcal/mol): -1740.3064777131