Molecule SMILES: NC1=NC2CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.17159, 1.69848, 1.50191
Dipole moment mu (Debye): 1.6435
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 925.7952
Zero-point vibrational energy (Hartree): 0.139914
Internal energy at 0 K (Hartree): -418.029692
Internal energy at 298.15 K (Hartree): -418.022949
Enthalpy at 298.15 K (Hartree): -418.022005
Free energy at 298.15 K (Hartree): -418.060372
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1703.420243675
Atomization energy at 298.15 K (kcal/mol): -1714.29811219
Atomization enthalpy at 298.15 K (kcal/mol): -1723.781028198
Atomization free energy at 298.15 K (kcal/mol): -1586.172069552