Molecule SMILES: CC(=O)C1CN1C(N)=O
Rotational constants A, B, C (GHz): 2.68897, 1.35647, 1.15169
Dipole moment mu (Debye): 3.1952
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1124.2754
Zero-point vibrational energy (Hartree): 0.134207
Internal energy at 0 K (Hartree): -455.175192
Internal energy at 298.15 K (Hartree): -455.165788
Enthalpy at 298.15 K (Hartree): -455.164844
Free energy at 298.15 K (Hartree): -455.209917
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1658.046950412
Atomization energy at 298.15 K (kcal/mol): -1667.254389969
Atomization enthalpy at 298.15 K (kcal/mol): -1676.737305977
Atomization free energy at 298.15 K (kcal/mol): -1543.0810265221