Molecule SMILES: CNC1=COC(=N)N=C1
Rotational constants A, B, C (GHz): 4.95197, 1.04664, 0.87013
Dipole moment mu (Debye): 5.7505
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1411
Electronic spatial extent r2 (Bohr^2): 1287.4291
Zero-point vibrational energy (Hartree): 0.125586
Internal energy at 0 K (Hartree): -434.076814
Internal energy at 298.15 K (Hartree): -434.068702
Enthalpy at 298.15 K (Hartree): -434.067758
Free energy at 298.15 K (Hartree): -434.109997
Heat capacity at 298.15 K (cal/mol K): 30.055
Atomization energy at 0 K (kcal/mol): -1584.3855514291
Atomization energy at 298.15 K (kcal/mol): -1593.51517987
Atomization enthalpy at 298.15 K (kcal/mol): -1602.4050998731
Atomization free energy at 298.15 K (kcal/mol): -1475.0854063