Molecule SMILES: CC12C3N1C1(C)C2C31O
Rotational constants A, B, C (GHz): 2.81655, 1.59542, 1.2745
Dipole moment mu (Debye): 2.5141
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1053.3623
Zero-point vibrational energy (Hartree): 0.145147
Internal energy at 0 K (Hartree): -401.83528
Internal energy at 298.15 K (Hartree): -401.826814
Enthalpy at 298.15 K (Hartree): -401.82587
Free energy at 298.15 K (Hartree): -401.86766
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1730.029135311
Atomization energy at 298.15 K (kcal/mol): -1740.7149860721
Atomization enthalpy at 298.15 K (kcal/mol): -1750.790898085
Atomization free energy at 298.15 K (kcal/mol): -1607.470352521