Molecule SMILES: COC12CC(C)(C1)C=C2
Rotational constants A, B, C (GHz): 3.69654, 1.21239, 1.12506
Dipole moment mu (Debye): 1.0716
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1194.6789
Zero-point vibrational energy (Hartree): 0.181636
Internal energy at 0 K (Hartree): -387.053268
Internal energy at 298.15 K (Hartree): -387.044584
Enthalpy at 298.15 K (Hartree): -387.04364
Free energy at 298.15 K (Hartree): -387.086083
Heat capacity at 298.15 K (cal/mol K): 34.392
Atomization energy at 0 K (kcal/mol): -2015.0801186331
Atomization energy at 298.15 K (kcal/mol): -2028.2954581731
Atomization enthalpy at 298.15 K (kcal/mol): -2040.150358201
Atomization free energy at 298.15 K (kcal/mol): -1873.045966519