Molecule SMILES: CC1OC11C2CC1C=C2
Rotational constants A, B, C (GHz): 3.51856, 1.37647, 1.29521
Dipole moment mu (Debye): 1.7498
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1065.3399
Zero-point vibrational energy (Hartree): 0.159483
Internal energy at 0 K (Hartree): -385.838738
Internal energy at 298.15 K (Hartree): -385.831148
Enthalpy at 298.15 K (Hartree): -385.830204
Free energy at 298.15 K (Hartree): -385.870482
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1880.803232777
Atomization energy at 298.15 K (kcal/mol): -1892.927961675
Atomization enthalpy at 298.15 K (kcal/mol): -1903.596869693
Atomization free energy at 298.15 K (kcal/mol): -1751.467980296