Molecule SMILES: CC1=CC2(C)C3OC1C23
Rotational constants A, B, C (GHz): 3.03796, 1.60812, 1.23595
Dipole moment mu (Debye): 1.431
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1068.4459
Zero-point vibrational energy (Hartree): 0.158709
Internal energy at 0 K (Hartree): -385.855118
Internal energy at 298.15 K (Hartree): -385.847182
Enthalpy at 298.15 K (Hartree): -385.846238
Free energy at 298.15 K (Hartree): -385.887046
Heat capacity at 298.15 K (cal/mol K): 31.639
Atomization energy at 0 K (kcal/mol): -1891.0818301971
Atomization energy at 298.15 K (kcal/mol): -1902.9894409811
Atomization enthalpy at 298.15 K (kcal/mol): -1913.658348999
Atomization free energy at 298.15 K (kcal/mol): -1761.8620393721