Molecule SMILES: C1NC1C1=CNC=C1
Rotational constants A, B, C (GHz): 5.96198, 1.38396, 1.2135
Dipole moment mu (Debye): 0.7409
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 986.7475
Zero-point vibrational energy (Hartree): 0.133549
Internal energy at 0 K (Hartree): -342.789536
Internal energy at 298.15 K (Hartree): -342.782648
Enthalpy at 298.15 K (Hartree): -342.781704
Free energy at 298.15 K (Hartree): -342.821022
Heat capacity at 298.15 K (cal/mol K): 26.362
Atomization energy at 0 K (kcal/mol): -1593.244095982
Atomization energy at 298.15 K (kcal/mol): -1603.142422948
Atomization enthalpy at 298.15 K (kcal/mol): -1612.03297046
Atomization free energy at 298.15 K (kcal/mol): -1485.8848361901