Molecule SMILES: CC12C3NC1(C)C(=O)C23
Rotational constants A, B, C (GHz): 2.18606, 1.73719, 1.57649
Dipole moment mu (Debye): 2.7528
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 992.5634
Zero-point vibrational energy (Hartree): 0.14688
Internal energy at 0 K (Hartree): -401.914551
Internal energy at 298.15 K (Hartree): -401.906159
Enthalpy at 298.15 K (Hartree): -401.905215
Free energy at 298.15 K (Hartree): -401.947261
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -1779.7724012501
Atomization energy at 298.15 K (kcal/mol): -1790.5046876771
Atomization enthalpy at 298.15 K (kcal/mol): -1800.58059969
Atomization free energy at 298.15 K (kcal/mol): -1657.4206964301