Molecule SMILES: CC1OC11CC=CC1C
Rotational constants A, B, C (GHz): 2.6116, 1.38594, 1.11517
Dipole moment mu (Debye): 1.7395
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1197.8391
Zero-point vibrational energy (Hartree): 0.181588
Internal energy at 0 K (Hartree): -387.09433
Internal energy at 298.15 K (Hartree): -387.085289
Enthalpy at 298.15 K (Hartree): -387.084344
Free energy at 298.15 K (Hartree): -387.128072
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -2040.8468931911
Atomization energy at 298.15 K (kcal/mol): -2053.838212018
Atomization enthalpy at 298.15 K (kcal/mol): -2065.692484537
Atomization free energy at 298.15 K (kcal/mol): -1899.39444192