Molecule SMILES: CC1NC2COC12C#N
Rotational constants A, B, C (GHz): 2.26723, 1.63943, 1.29654
Dipole moment mu (Debye): 3.9803
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1044.443
Zero-point vibrational energy (Hartree): 0.136194
Internal energy at 0 K (Hartree): -417.971371
Internal energy at 298.15 K (Hartree): -417.963218
Enthalpy at 298.15 K (Hartree): -417.962274
Free energy at 298.15 K (Hartree): -418.004102
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1666.823291286
Atomization energy at 298.15 K (kcal/mol): -1676.816372111
Atomization enthalpy at 298.15 K (kcal/mol): -1686.299288119
Atomization free energy at 298.15 K (kcal/mol): -1550.862138122