Molecule SMILES: O=C1NC=NCC2CN12
Rotational constants A, B, C (GHz): 2.45726, 2.02017, 1.21999
Dipole moment mu (Debye): 1.427
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 978.7058
Zero-point vibrational energy (Hartree): 0.127598
Internal energy at 0 K (Hartree): -434.084086
Internal energy at 298.15 K (Hartree): -434.076978
Enthalpy at 298.15 K (Hartree): -434.076034
Free energy at 298.15 K (Hartree): -434.115607
Heat capacity at 298.15 K (cal/mol K): 27.555
Atomization energy at 0 K (kcal/mol): -1588.948796877
Atomization energy at 298.15 K (kcal/mol): -1598.708444354
Atomization enthalpy at 298.15 K (kcal/mol): -1607.598364357
Atomization free energy at 298.15 K (kcal/mol): -1478.60573179