Molecule SMILES: O=CC12CN=C3NC1C23
Rotational constants A, B, C (GHz): 3.54785, 1.59954, 1.24379
Dipole moment mu (Debye): 1.6336
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 955.9126
Zero-point vibrational energy (Hartree): 0.111345
Internal energy at 0 K (Hartree): -416.66882
Internal energy at 298.15 K (Hartree): -416.661644
Enthalpy at 298.15 K (Hartree): -416.6607
Free energy at 298.15 K (Hartree): -416.700525
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1477.312435741
Atomization energy at 298.15 K (kcal/mol): -1486.141487371
Atomization enthalpy at 298.15 K (kcal/mol): -1494.438411369
Atomization free energy at 298.15 K (kcal/mol): -1374.078420115