Molecule SMILES: N#CC1=NC2CC2O1
Rotational constants A, B, C (GHz): 6.66772, 1.53067, 1.37304
Dipole moment mu (Debye): 4.9159
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 848.3851
Zero-point vibrational energy (Hartree): 0.085198
Internal energy at 0 K (Hartree): -377.518204
Internal energy at 298.15 K (Hartree): -377.512153
Enthalpy at 298.15 K (Hartree): -377.511208
Free energy at 298.15 K (Hartree): -377.548441
Heat capacity at 298.15 K (cal/mol K): 22.712
Atomization energy at 0 K (kcal/mol): -1286.990211059
Atomization energy at 298.15 K (kcal/mol): -1293.858924573
Atomization enthalpy at 298.15 K (kcal/mol): -1300.376860556
Atomization free energy at 298.15 K (kcal/mol): -1205.333092398