Molecule SMILES: CCN1C(=N)ON=C1N
Rotational constants A, B, C (GHz): 2.03547, 1.8974, 1.07042
Dipole moment mu (Debye): 4.4339
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1115.7167
Zero-point vibrational energy (Hartree): 0.13668
Internal energy at 0 K (Hartree): -451.326894
Internal energy at 298.15 K (Hartree): -451.318064
Enthalpy at 298.15 K (Hartree): -451.317119
Free energy at 298.15 K (Hartree): -451.361038
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1592.366210891
Atomization energy at 298.15 K (kcal/mol): -1601.933213105
Atomization enthalpy at 298.15 K (kcal/mol): -1611.415501604
Atomization free energy at 298.15 K (kcal/mol): -1476.675514106