Molecule SMILES: COC1C2C=CC(C)C12
Rotational constants A, B, C (GHz): 2.39287, 1.52022, 1.3132
Dipole moment mu (Debye): 0.9697
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1116.417
Zero-point vibrational energy (Hartree): 0.182703
Internal energy at 0 K (Hartree): -387.074344
Internal energy at 298.15 K (Hartree): -387.065589
Enthalpy at 298.15 K (Hartree): -387.064645
Free energy at 298.15 K (Hartree): -387.107533
Heat capacity at 298.15 K (cal/mol K): 33.651
Atomization energy at 0 K (kcal/mol): -2028.305498317
Atomization energy at 298.15 K (kcal/mol): -2041.476284718
Atomization enthalpy at 298.15 K (kcal/mol): -2053.331184746
Atomization free energy at 298.15 K (kcal/mol): -1886.5060345691