Molecule SMILES: CC12C3C1C1(C)OC2C31
Rotational constants A, B, C (GHz): 3.46329, 1.55883, 1.4594
Dipole moment mu (Debye): 1.5926
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 994.7833
Zero-point vibrational energy (Hartree): 0.15869
Internal energy at 0 K (Hartree): -385.821951
Internal energy at 298.15 K (Hartree): -385.814361
Enthalpy at 298.15 K (Hartree): -385.813416
Free energy at 298.15 K (Hartree): -385.85343
Heat capacity at 298.15 K (cal/mol K): 30.833
Atomization energy at 0 K (kcal/mol): -1870.2692391941
Atomization energy at 298.15 K (kcal/mol): -1882.3939680921
Atomization enthalpy at 298.15 K (kcal/mol): -1893.062248601
Atomization free energy at 298.15 K (kcal/mol): -1740.7676968281