Molecule SMILES: CC1NC(=O)NC1C
Rotational constants A, B, C (GHz): 3.34824, 1.78476, 1.34298
Dipole moment mu (Debye): 4.13
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 952.7323
Zero-point vibrational energy (Hartree): 0.155668
Internal energy at 0 K (Hartree): -381.183916
Internal energy at 298.15 K (Hartree): -381.176039
Enthalpy at 298.15 K (Hartree): -381.175094
Free energy at 298.15 K (Hartree): -381.215724
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1703.702622725
Atomization energy at 298.15 K (kcal/mol): -1714.756821269
Atomization enthalpy at 298.15 K (kcal/mol): -1724.832733282
Atomization free energy at 298.15 K (kcal/mol): -1582.918435387