Molecule SMILES: COCC1=CCC2CC12
Rotational constants A, B, C (GHz): 4.28656, 0.89991, 0.79425
Dipole moment mu (Debye): 1.1052
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1505.4275
Zero-point vibrational energy (Hartree): 0.182738
Internal energy at 0 K (Hartree): -387.077823
Internal energy at 298.15 K (Hartree): -387.068963
Enthalpy at 298.15 K (Hartree): -387.068019
Free energy at 298.15 K (Hartree): -387.11189
Heat capacity at 298.15 K (cal/mol K): 33.188
Atomization energy at 0 K (kcal/mol): -2030.4886021281
Atomization energy at 298.15 K (kcal/mol): -2043.593500084
Atomization enthalpy at 298.15 K (kcal/mol): -2055.448400112
Atomization free energy at 298.15 K (kcal/mol): -1889.2400912821