Molecule SMILES: CN=CNc1cocn1
Rotational constants A, B, C (GHz): 4.86758, 0.9287, 0.78368
Dipole moment mu (Debye): 1.3941
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1408.0821
Zero-point vibrational energy (Hartree): 0.125475
Internal energy at 0 K (Hartree): -434.097773
Internal energy at 298.15 K (Hartree): -434.089564
Enthalpy at 298.15 K (Hartree): -434.08862
Free energy at 298.15 K (Hartree): -434.131038
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1597.53751256
Atomization energy at 298.15 K (kcal/mol): -1606.606272628
Atomization enthalpy at 298.15 K (kcal/mol): -1615.496192631
Atomization free energy at 298.15 K (kcal/mol): -1488.288823169