Molecule SMILES: CC1CC1(C)OC(N)=O
Rotational constants A, B, C (GHz): 3.52093, 0.97893, 0.93118
Dipole moment mu (Debye): 2.2923
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1365.4216
Zero-point vibrational energy (Hartree): 0.16858
Internal energy at 0 K (Hartree): -440.325891
Internal energy at 298.15 K (Hartree): -440.315744
Enthalpy at 298.15 K (Hartree): -440.314799
Free energy at 298.15 K (Hartree): -440.36083
Heat capacity at 298.15 K (cal/mol K): 37.418
Atomization energy at 0 K (kcal/mol): -1900.8734806331
Atomization energy at 298.15 K (kcal/mol): -1912.280966744
Atomization enthalpy at 298.15 K (kcal/mol): -1923.542243258
Atomization free energy at 298.15 K (kcal/mol): -1766.2935079301