Molecule SMILES: N=CN1CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.72586, 1.27688, 0.9567
Dipole moment mu (Debye): 4.1723
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1140.0021
Zero-point vibrational energy (Hartree): 0.101895
Internal energy at 0 K (Hartree): -470.057152
Internal energy at 298.15 K (Hartree): -470.049304
Enthalpy at 298.15 K (Hartree): -470.04836
Free energy at 298.15 K (Hartree): -470.090299
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1435.714236622
Atomization energy at 298.15 K (kcal/mol): -1443.231794442
Atomization enthalpy at 298.15 K (kcal/mol): -1450.935722435
Atomization free energy at 298.15 K (kcal/mol): -1339.506439269