Molecule SMILES: OC12C3NC11C=CC2C31
Rotational constants A, B, C (GHz): 2.74623, 2.15716, 1.81295
Dipole moment mu (Debye): 1.4442
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 821.2167
Zero-point vibrational energy (Hartree): 0.125346
Internal energy at 0 K (Hartree): -400.611117
Internal energy at 298.15 K (Hartree): -400.604773
Enthalpy at 298.15 K (Hartree): -400.603829
Free energy at 298.15 K (Hartree): -400.64126
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1589.707455258
Atomization energy at 298.15 K (kcal/mol): -1599.947774629
Atomization enthalpy at 298.15 K (kcal/mol): -1608.837694632
Atomization free energy at 298.15 K (kcal/mol): -1479.115896607