Molecule SMILES: CC1NC(=O)C1C(N)=O
Rotational constants A, B, C (GHz): 2.08167, 1.76067, 1.05714
Dipole moment mu (Debye): 1.9501
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1116.1131
Zero-point vibrational energy (Hartree): 0.13598
Internal energy at 0 K (Hartree): -455.209428
Internal energy at 298.15 K (Hartree): -455.200471
Enthalpy at 298.15 K (Hartree): -455.199527
Free energy at 298.15 K (Hartree): -455.243437
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1679.5303485361
Atomization energy at 298.15 K (kcal/mol): -1689.018284616
Atomization enthalpy at 298.15 K (kcal/mol): -1698.501200624
Atomization free energy at 298.15 K (kcal/mol): -1564.115128202