Molecule SMILES: CC1(C)C2C3NC3C12O
Rotational constants A, B, C (GHz): 2.44007, 1.70848, 1.28705
Dipole moment mu (Debye): 1.0852
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1063.8676
Zero-point vibrational energy (Hartree): 0.168764
Internal energy at 0 K (Hartree): -403.049378
Internal energy at 298.15 K (Hartree): -403.040373
Enthalpy at 298.15 K (Hartree): -403.039429
Free energy at 298.15 K (Hartree): -403.082199
Heat capacity at 298.15 K (cal/mol K): 35.497
Atomization energy at 0 K (kcal/mol): -1864.034937279
Atomization energy at 298.15 K (kcal/mol): -1876.159666177
Atomization enthalpy at 298.15 K (kcal/mol): -1887.4215702
Atomization free energy at 298.15 K (kcal/mol): -1728.3819241861