Molecule SMILES: N#CC1CC2OC=NC12
Rotational constants A, B, C (GHz): 3.20158, 1.48413, 1.24645
Dipole moment mu (Debye): 4.873
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 990.2092
Zero-point vibrational energy (Hartree): 0.115032
Internal energy at 0 K (Hartree): -416.820879
Internal energy at 298.15 K (Hartree): -416.81387
Enthalpy at 298.15 K (Hartree): -416.812926
Free energy at 298.15 K (Hartree): -416.853052
Heat capacity at 298.15 K (cal/mol K): 26.249
Atomization energy at 0 K (kcal/mol): -1572.730826772
Atomization energy at 298.15 K (kcal/mol): -1581.6646724051
Atomization enthalpy at 298.15 K (kcal/mol): -1589.961596403
Atomization free energy at 298.15 K (kcal/mol): -1469.790485358