Molecule SMILES: OC1C2C=CC11COC21
Rotational constants A, B, C (GHz): 2.84746, 1.79802, 1.57852
Dipole moment mu (Debye): 2.4692
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 902.2796
Zero-point vibrational energy (Hartree): 0.137279
Internal energy at 0 K (Hartree): -421.725458
Internal energy at 298.15 K (Hartree): -421.718856
Enthalpy at 298.15 K (Hartree): -421.717912
Free energy at 298.15 K (Hartree): -421.755935
Heat capacity at 298.15 K (cal/mol K): 28.067
Atomization energy at 0 K (kcal/mol): -1673.3857804081
Atomization energy at 298.15 K (kcal/mol): -1684.3527552011
Atomization enthalpy at 298.15 K (kcal/mol): -1693.835671209
Atomization free energy at 298.15 K (kcal/mol): -1556.3704121241