Molecule SMILES: COC1CCC=C(C)C1
Rotational constants A, B, C (GHz): 2.51476, 1.1552, 0.83714
Dipole moment mu (Debye): 1.0341
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1451.7955
Zero-point vibrational energy (Hartree): 0.205844
Internal energy at 0 K (Hartree): -388.309804
Internal energy at 298.15 K (Hartree): -388.300162
Enthalpy at 298.15 K (Hartree): -388.299217
Free energy at 298.15 K (Hartree): -388.344263
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -2175.716147543
Atomization energy at 298.15 K (kcal/mol): -2190.1074389491
Atomization enthalpy at 298.15 K (kcal/mol): -2203.147703478
Atomization free energy at 298.15 K (kcal/mol): -2021.342658453