Molecule SMILES: N=C1NCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.69224, 1.82609, 1.19727
Dipole moment mu (Debye): 6.4157
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1001.0319
Zero-point vibrational energy (Hartree): 0.12667
Internal energy at 0 K (Hartree): -434.064909
Internal energy at 298.15 K (Hartree): -434.057493
Enthalpy at 298.15 K (Hartree): -434.056549
Free energy at 298.15 K (Hartree): -434.096766
Heat capacity at 298.15 K (cal/mol K): 28.636
Atomization energy at 0 K (kcal/mol): -1576.915056784
Atomization energy at 298.15 K (kcal/mol): -1586.481431489
Atomization enthalpy at 298.15 K (kcal/mol): -1595.371351492
Atomization free energy at 298.15 K (kcal/mol): -1466.782834721