Molecule SMILES: COC1C(C)C=CC1C
Rotational constants A, B, C (GHz): 2.12888, 1.50119, 1.12449
Dipole moment mu (Debye): 0.982
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1230.526
Zero-point vibrational energy (Hartree): 0.205179
Internal energy at 0 K (Hartree): -388.296371
Internal energy at 298.15 K (Hartree): -388.286474
Enthalpy at 298.15 K (Hartree): -388.28553
Free energy at 298.15 K (Hartree): -388.330774
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -2167.2868191461
Atomization energy at 298.15 K (kcal/mol): -2181.5180957571
Atomization enthalpy at 298.15 K (kcal/mol): -2194.558987795
Atomization free energy at 298.15 K (kcal/mol): -2012.8781895521