Molecule SMILES: O=C1NC=NCC2NC12
Rotational constants A, B, C (GHz): 2.58671, 1.79097, 1.23739
Dipole moment mu (Debye): 1.4938
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 992.5454
Zero-point vibrational energy (Hartree): 0.127614
Internal energy at 0 K (Hartree): -434.07518
Internal energy at 298.15 K (Hartree): -434.06788
Enthalpy at 298.15 K (Hartree): -434.066935
Free energy at 298.15 K (Hartree): -434.107231
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1583.360201723
Atomization energy at 298.15 K (kcal/mol): -1592.9993674721
Atomization enthalpy at 298.15 K (kcal/mol): -1601.888659966
Atomization free energy at 298.15 K (kcal/mol): -1473.349716406