Molecule SMILES: CC1=CNC(O)=NC1=N
Rotational constants A, B, C (GHz): 3.21605, 1.39935, 0.9809
Dipole moment mu (Debye): 4.5617
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1150.4652
Zero-point vibrational energy (Hartree): 0.126528
Internal energy at 0 K (Hartree): -434.129273
Internal energy at 298.15 K (Hartree): -434.121252
Enthalpy at 298.15 K (Hartree): -434.120307
Free energy at 298.15 K (Hartree): -434.161655
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1617.3040460601
Atomization energy at 298.15 K (kcal/mol): -1626.4907778201
Atomization enthalpy at 298.15 K (kcal/mol): -1635.3800703141
Atomization free energy at 298.15 K (kcal/mol): -1507.501266222