Molecule SMILES: O=CC1COCC2NC12
Rotational constants A, B, C (GHz): 3.08195, 1.2969, 1.01164
Dipole moment mu (Debye): 3.5414
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1160.8062
Zero-point vibrational energy (Hartree): 0.149134
Internal energy at 0 K (Hartree): -439.064605
Internal energy at 298.15 K (Hartree): -439.05667
Enthalpy at 298.15 K (Hartree): -439.055726
Free energy at 298.15 K (Hartree): -439.097835
Heat capacity at 298.15 K (cal/mol K): 29.709
Atomization energy at 0 K (kcal/mol): -1737.256783973
Atomization energy at 298.15 K (kcal/mol): -1748.275214504
Atomization enthalpy at 298.15 K (kcal/mol): -1758.351126517
Atomization free energy at 298.15 K (kcal/mol): -1614.975360161