Molecule SMILES: CC1NC(=O)C11CN1C
Rotational constants A, B, C (GHz): 2.08621, 1.60226, 1.12376
Dipole moment mu (Debye): 4.7924
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1159.5507
Zero-point vibrational energy (Hartree): 0.157965
Internal energy at 0 K (Hartree): -419.19696
Internal energy at 298.15 K (Hartree): -419.18765
Enthalpy at 298.15 K (Hartree): -419.186706
Free energy at 298.15 K (Hartree): -419.23115
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1808.039799173
Atomization energy at 298.15 K (kcal/mol): -1819.083957573
Atomization enthalpy at 298.15 K (kcal/mol): -1829.752865591
Atomization free energy at 298.15 K (kcal/mol): -1679.623219868