Molecule SMILES: OC1CC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.76825, 1.78953, 1.25907
Dipole moment mu (Debye): 1.8839
Isotropic polarizability alpha (Bohr^3): 60.38
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 897.3132
Zero-point vibrational energy (Hartree): 0.108678
Internal energy at 0 K (Hartree): -415.914166
Internal energy at 298.15 K (Hartree): -415.907123
Enthalpy at 298.15 K (Hartree): -415.906178
Free energy at 298.15 K (Hartree): -415.945689
Heat capacity at 298.15 K (cal/mol K): 26.419
Atomization energy at 0 K (kcal/mol): -1398.4414570401
Atomization energy at 298.15 K (kcal/mol): -1406.4641596051
Atomization enthalpy at 298.15 K (kcal/mol): -1414.1680875981
Atomization free energy at 298.15 K (kcal/mol): -1303.9643295091