Molecule SMILES: N#CC12CC1OC=NC2
Rotational constants A, B, C (GHz): 3.40865, 1.38912, 1.16918
Dipole moment mu (Debye): 3.1217
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1028.3689
Zero-point vibrational energy (Hartree): 0.114502
Internal energy at 0 K (Hartree): -416.814439
Internal energy at 298.15 K (Hartree): -416.807127
Enthalpy at 298.15 K (Hartree): -416.806183
Free energy at 298.15 K (Hartree): -416.846431
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1568.689668812
Atomization energy at 298.15 K (kcal/mol): -1577.433379218
Atomization enthalpy at 298.15 K (kcal/mol): -1585.730303216
Atomization free energy at 298.15 K (kcal/mol): -1465.635748269