Molecule SMILES: OC1C23COC12C=CC3
Rotational constants A, B, C (GHz): 2.96486, 1.63166, 1.55448
Dipole moment mu (Debye): 2.0781
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 932.6442
Zero-point vibrational energy (Hartree): 0.137089
Internal energy at 0 K (Hartree): -421.765041
Internal energy at 298.15 K (Hartree): -421.757993
Enthalpy at 298.15 K (Hartree): -421.757048
Free energy at 298.15 K (Hartree): -421.796041
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1698.2244691551
Atomization energy at 298.15 K (kcal/mol): -1708.9115749341
Atomization enthalpy at 298.15 K (kcal/mol): -1718.393863433
Atomization free energy at 298.15 K (kcal/mol): -1581.537288078