Molecule SMILES: COC12CC=C3CC1C23
Rotational constants A, B, C (GHz): 3.33497, 1.50547, 1.26311
Dipole moment mu (Debye): 1.5224
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1047.6956
Zero-point vibrational energy (Hartree): 0.158703
Internal energy at 0 K (Hartree): -385.774234
Internal energy at 298.15 K (Hartree): -385.766445
Enthalpy at 298.15 K (Hartree): -385.765501
Free energy at 298.15 K (Hartree): -385.806333
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1840.326392241
Atomization energy at 298.15 K (kcal/mol): -1852.3262468481
Atomization enthalpy at 298.15 K (kcal/mol): -1862.995154866
Atomization free energy at 298.15 K (kcal/mol): -1711.2139054551