Molecule SMILES: OC1CNC2=NON=C12
Rotational constants A, B, C (GHz): 3.13713, 1.63251, 1.12476
Dipole moment mu (Debye): 4.1932
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 997.998
Zero-point vibrational energy (Hartree): 0.102664
Internal energy at 0 K (Hartree): -469.945927
Internal energy at 298.15 K (Hartree): -469.938822
Enthalpy at 298.15 K (Hartree): -469.937878
Free energy at 298.15 K (Hartree): -469.97774
Heat capacity at 298.15 K (cal/mol K): 26.857
Atomization energy at 0 K (kcal/mol): -1365.919548097
Atomization energy at 298.15 K (kcal/mol): -1373.9033451041
Atomization enthalpy at 298.15 K (kcal/mol): -1381.6072730971
Atomization free energy at 298.15 K (kcal/mol): -1268.874653738