Molecule SMILES: CC1CC=CC2OC12
Rotational constants A, B, C (GHz): 3.31701, 2.15945, 1.50676
Dipole moment mu (Debye): 1.7533
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 875.3024
Zero-point vibrational energy (Hartree): 0.155117
Internal energy at 0 K (Hartree): -347.804615
Internal energy at 298.15 K (Hartree): -347.797494
Enthalpy at 298.15 K (Hartree): -347.79655
Free energy at 298.15 K (Hartree): -347.83565
Heat capacity at 298.15 K (cal/mol K): 28.022
Atomization energy at 0 K (kcal/mol): -1763.2387941181
Atomization energy at 298.15 K (kcal/mol): -1774.768644484
Atomization enthalpy at 298.15 K (kcal/mol): -1784.845184006
Atomization free energy at 298.15 K (kcal/mol): -1642.585756161