Molecule SMILES: COC12CN3C=NC1C23
Rotational constants A, B, C (GHz): 3.71356, 1.44595, 1.32433
Dipole moment mu (Debye): 1.7121
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 998.1164
Zero-point vibrational energy (Hartree): 0.136788
Internal energy at 0 K (Hartree): -417.9339
Internal energy at 298.15 K (Hartree): -417.926561
Enthalpy at 298.15 K (Hartree): -417.925617
Free energy at 298.15 K (Hartree): -417.965831
Heat capacity at 298.15 K (cal/mol K): 28.354
Atomization energy at 0 K (kcal/mol): -1643.309901547
Atomization energy at 298.15 K (kcal/mol): -1653.8137746981
Atomization enthalpy at 298.15 K (kcal/mol): -1663.296690706
Atomization free energy at 298.15 K (kcal/mol): -1526.846741183