Molecule SMILES: CC1C2NC(=O)N(C)C12
Rotational constants A, B, C (GHz): 2.40545, 1.61517, 1.3617
Dipole moment mu (Debye): 3.7419
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1049.1363
Zero-point vibrational energy (Hartree): 0.160223
Internal energy at 0 K (Hartree): -419.242645
Internal energy at 298.15 K (Hartree): -419.233765
Enthalpy at 298.15 K (Hartree): -419.232821
Free energy at 298.15 K (Hartree): -419.276304
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1836.707547838
Atomization energy at 298.15 K (kcal/mol): -1848.021535108
Atomization enthalpy at 298.15 K (kcal/mol): -1858.690443126
Atomization free energy at 298.15 K (kcal/mol): -1707.957761254