Molecule SMILES: CC12COCC1CC=C2
Rotational constants A, B, C (GHz): 2.37134, 1.75951, 1.34247
Dipole moment mu (Debye): 1.4733
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1052.5861
Zero-point vibrational energy (Hartree): 0.184907
Internal energy at 0 K (Hartree): -387.112064
Internal energy at 298.15 K (Hartree): -387.10414
Enthalpy at 298.15 K (Hartree): -387.103196
Free energy at 298.15 K (Hartree): -387.144514
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -2051.975137797
Atomization energy at 298.15 K (kcal/mol): -2065.667384177
Atomization enthalpy at 298.15 K (kcal/mol): -2077.522284205
Atomization free energy at 298.15 K (kcal/mol): -1909.711944898