Molecule SMILES: OC1CCC2=COC=C12
Rotational constants A, B, C (GHz): 3.04749, 1.52483, 1.12798
Dipole moment mu (Debye): 1.3622
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1062.9649
Zero-point vibrational energy (Hartree): 0.138428
Internal energy at 0 K (Hartree): -421.854892
Internal energy at 298.15 K (Hartree): -421.847524
Enthalpy at 298.15 K (Hartree): -421.846579
Free energy at 298.15 K (Hartree): -421.886766
Heat capacity at 298.15 K (cal/mol K): 28.809
Atomization energy at 0 K (kcal/mol): -1754.6067803141
Atomization energy at 298.15 K (kcal/mol): -1765.0930832131
Atomization enthalpy at 298.15 K (kcal/mol): -1774.575371712
Atomization free energy at 298.15 K (kcal/mol): -1638.4680421031