Molecule SMILES: CC1CC11C=CC2OC12
Rotational constants A, B, C (GHz): 3.2587, 1.31462, 1.21791
Dipole moment mu (Debye): 1.8869
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1113.6068
Zero-point vibrational energy (Hartree): 0.159459
Internal energy at 0 K (Hartree): -385.8652
Internal energy at 298.15 K (Hartree): -385.85734
Enthalpy at 298.15 K (Hartree): -385.856396
Free energy at 298.15 K (Hartree): -385.897367
Heat capacity at 298.15 K (cal/mol K): 31.219
Atomization energy at 0 K (kcal/mol): -1897.4083759351
Atomization energy at 298.15 K (kcal/mol): -1909.3636774031
Atomization enthalpy at 298.15 K (kcal/mol): -1920.032585421
Atomization free energy at 298.15 K (kcal/mol): -1768.338559761