Molecule SMILES: COC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.18513, 1.79341, 1.64803
Dipole moment mu (Debye): 1.0292
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 862.4095
Zero-point vibrational energy (Hartree): 0.154402
Internal energy at 0 K (Hartree): -347.758814
Internal energy at 298.15 K (Hartree): -347.75176
Enthalpy at 298.15 K (Hartree): -347.750816
Free energy at 298.15 K (Hartree): -347.789857
Heat capacity at 298.15 K (cal/mol K): 28.048
Atomization energy at 0 K (kcal/mol): -1734.498254409
Atomization energy at 298.15 K (kcal/mol): -1746.070147878
Atomization enthalpy at 298.15 K (kcal/mol): -1756.1466874
Atomization free energy at 298.15 K (kcal/mol): -1613.850236524