Molecule SMILES: CC1OCC11NC1C#N
Rotational constants A, B, C (GHz): 2.75721, 1.23196, 1.07358
Dipole moment mu (Debye): 4.0764
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1169.0542
Zero-point vibrational energy (Hartree): 0.135264
Internal energy at 0 K (Hartree): -417.971231
Internal energy at 298.15 K (Hartree): -417.9626
Enthalpy at 298.15 K (Hartree): -417.961656
Free energy at 298.15 K (Hartree): -418.005022
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1666.735440026
Atomization energy at 298.15 K (kcal/mol): -1676.4285715491
Atomization enthalpy at 298.15 K (kcal/mol): -1685.911487557
Atomization free energy at 298.15 K (kcal/mol): -1551.439446402