Molecule SMILES: COC12CC(C=C1)C2C
Rotational constants A, B, C (GHz): 2.59678, 1.50001, 1.29772
Dipole moment mu (Debye): 0.9258
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1110.4926
Zero-point vibrational energy (Hartree): 0.182279
Internal energy at 0 K (Hartree): -387.050108
Internal energy at 298.15 K (Hartree): -387.041541
Enthalpy at 298.15 K (Hartree): -387.040596
Free energy at 298.15 K (Hartree): -387.082867
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -2013.0971901931
Atomization energy at 298.15 K (kcal/mol): -2026.385948286
Atomization enthalpy at 298.15 K (kcal/mol): -2038.240220805
Atomization free energy at 298.15 K (kcal/mol): -1871.027897575