Molecule SMILES: CC12OC3CC1C3C=C2
Rotational constants A, B, C (GHz): 2.52922, 2.27656, 1.64994
Dipole moment mu (Debye): 1.2591
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 895.4124
Zero-point vibrational energy (Hartree): 0.16113
Internal energy at 0 K (Hartree): -385.877257
Internal energy at 298.15 K (Hartree): -385.870495
Enthalpy at 298.15 K (Hartree): -385.86955
Free energy at 298.15 K (Hartree): -385.907761
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1904.974251948
Atomization energy at 298.15 K (kcal/mol): -1917.618558298
Atomization enthalpy at 298.15 K (kcal/mol): -1928.286838807
Atomization free energy at 298.15 K (kcal/mol): -1774.860888307