Molecule SMILES: CC1NC1C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.12791, 1.43133, 1.16275
Dipole moment mu (Debye): 4.6144
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1170.2167
Zero-point vibrational energy (Hartree): 0.157531
Internal energy at 0 K (Hartree): -419.192833
Internal energy at 298.15 K (Hartree): -419.182943
Enthalpy at 298.15 K (Hartree): -419.181998
Free energy at 298.15 K (Hartree): -419.227965
Heat capacity at 298.15 K (cal/mol K): 36.278
Atomization energy at 0 K (kcal/mol): -1805.45006953
Atomization energy at 298.15 K (kcal/mol): -1816.1302727101
Atomization enthalpy at 298.15 K (kcal/mol): -1826.798553219
Atomization free energy at 298.15 K (kcal/mol): -1677.624603703