Molecule SMILES: N#CC1=NC2CC(C2)O1
Rotational constants A, B, C (GHz): 4.40873, 1.27758, 1.1677
Dipole moment mu (Debye): 5.599
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1038.8608
Zero-point vibrational energy (Hartree): 0.115227
Internal energy at 0 K (Hartree): -416.807977
Internal energy at 298.15 K (Hartree): -416.801282
Enthalpy at 298.15 K (Hartree): -416.800338
Free energy at 298.15 K (Hartree): -416.83911
Heat capacity at 298.15 K (cal/mol K): 26.285
Atomization energy at 0 K (kcal/mol): -1564.634705654
Atomization energy at 298.15 K (kcal/mol): -1573.7655891131
Atomization enthalpy at 298.15 K (kcal/mol): -1582.062513111
Atomization free energy at 298.15 K (kcal/mol): -1461.04175488