Molecule SMILES: CC12CC1OCCC=C2
Rotational constants A, B, C (GHz): 2.53717, 1.56863, 1.20803
Dipole moment mu (Debye): 1.1015
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1126.0294
Zero-point vibrational energy (Hartree): 0.183568
Internal energy at 0 K (Hartree): -387.081717
Internal energy at 298.15 K (Hartree): -387.073399
Enthalpy at 298.15 K (Hartree): -387.072455
Free energy at 298.15 K (Hartree): -387.114118
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -2032.9321221741
Atomization energy at 298.15 K (kcal/mol): -2046.3771300081
Atomization enthalpy at 298.15 K (kcal/mol): -2058.232030036
Atomization free energy at 298.15 K (kcal/mol): -1890.6381813341