Molecule SMILES: N=C1CN=C2NCC2O1
Rotational constants A, B, C (GHz): 3.59632, 1.48425, 1.13024
Dipole moment mu (Debye): 3.8261
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1040.1317
Zero-point vibrational energy (Hartree): 0.127204
Internal energy at 0 K (Hartree): -434.057873
Internal energy at 298.15 K (Hartree): -434.050775
Enthalpy at 298.15 K (Hartree): -434.049831
Free energy at 298.15 K (Hartree): -434.089512
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1572.49990346
Atomization energy at 298.15 K (kcal/mol): -1582.265826027
Atomization enthalpy at 298.15 K (kcal/mol): -1591.15574603
Atomization free energy at 298.15 K (kcal/mol): -1462.230884435