Molecule SMILES: O=CC1CN2N=CC=C12
Rotational constants A, B, C (GHz): 4.22795, 1.21702, 1.06856
Dipole moment mu (Debye): 3.0433
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1096.7641
Zero-point vibrational energy (Hartree): 0.114158
Internal energy at 0 K (Hartree): -416.7936
Internal energy at 298.15 K (Hartree): -416.786294
Enthalpy at 298.15 K (Hartree): -416.78535
Free energy at 298.15 K (Hartree): -416.826317
Heat capacity at 298.15 K (cal/mol K): 26.378
Atomization energy at 0 K (kcal/mol): -1555.6130087611
Atomization energy at 298.15 K (kcal/mol): -1564.360484221
Atomization enthalpy at 298.15 K (kcal/mol): -1572.657408219
Atomization free energy at 298.15 K (kcal/mol): -1453.0140322431