Molecule SMILES: C1CC2=CC3OC3CC12
Rotational constants A, B, C (GHz): 3.4875, 1.45142, 1.14424
Dipole moment mu (Debye): 2.173
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1086.3648
Zero-point vibrational energy (Hartree): 0.161539
Internal energy at 0 K (Hartree): -385.868431
Internal energy at 298.15 K (Hartree): -385.861284
Enthalpy at 298.15 K (Hartree): -385.86034
Free energy at 298.15 K (Hartree): -385.899959
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -1899.435857514
Atomization energy at 298.15 K (kcal/mol): -1911.8385728991
Atomization enthalpy at 298.15 K (kcal/mol): -1922.507480917
Atomization free energy at 298.15 K (kcal/mol): -1769.9650630891