Molecule SMILES: N=C1NCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.53302, 1.78823, 1.23599
Dipole moment mu (Debye): 6.2268
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1002.6482
Zero-point vibrational energy (Hartree): 0.126597
Internal energy at 0 K (Hartree): -434.059392
Internal energy at 298.15 K (Hartree): -434.051768
Enthalpy at 298.15 K (Hartree): -434.050824
Free energy at 298.15 K (Hartree): -434.091776
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1573.453089631
Atomization energy at 298.15 K (kcal/mol): -1582.888942464
Atomization enthalpy at 298.15 K (kcal/mol): -1591.778862467
Atomization free energy at 298.15 K (kcal/mol): -1463.651564811