Molecule SMILES: OC1CNC2=NOC=C12
Rotational constants A, B, C (GHz): 3.1159, 1.58116, 1.09688
Dipole moment mu (Debye): 2.7165
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1030.4949
Zero-point vibrational energy (Hartree): 0.115182
Internal energy at 0 K (Hartree): -453.923926
Internal energy at 298.15 K (Hartree): -453.916852
Enthalpy at 298.15 K (Hartree): -453.915908
Free energy at 298.15 K (Hartree): -453.955548
Heat capacity at 298.15 K (cal/mol K): 27.402
Atomization energy at 0 K (kcal/mol): -1500.717893932
Atomization energy at 298.15 K (kcal/mol): -1509.6103239711
Atomization enthalpy at 298.15 K (kcal/mol): -1517.907247969
Atomization free energy at 298.15 K (kcal/mol): -1397.1757713871