Molecule SMILES: c1c2c([nH]n1)OC=NC2
Rotational constants A, B, C (GHz): 3.86741, 1.64322, 1.1614
Dipole moment mu (Debye): 1.2968
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 962.4287
Zero-point vibrational energy (Hartree): 0.105379
Internal energy at 0 K (Hartree): -432.888533
Internal energy at 298.15 K (Hartree): -432.882138
Enthalpy at 298.15 K (Hartree): -432.881193
Free energy at 298.15 K (Hartree): -432.919469
Heat capacity at 298.15 K (cal/mol K): 24.726
Atomization energy at 0 K (kcal/mol): -1466.580149314
Atomization energy at 298.15 K (kcal/mol): -1475.01010522
Atomization enthalpy at 298.15 K (kcal/mol): -1482.713405704
Atomization free energy at 298.15 K (kcal/mol): -1369.240953234