Molecule SMILES: CC1(O)CNC(C1)C#N
Rotational constants A, B, C (GHz): 3.34704, 1.07301, 1.01426
Dipole moment mu (Debye): 5.4449
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1245.5579
Zero-point vibrational energy (Hartree): 0.159992
Internal energy at 0 K (Hartree): -419.223063
Internal energy at 298.15 K (Hartree): -419.214121
Enthalpy at 298.15 K (Hartree): -419.213177
Free energy at 298.15 K (Hartree): -419.256853
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1824.4196666001
Atomization energy at 298.15 K (kcal/mol): -1835.694748312
Atomization enthalpy at 298.15 K (kcal/mol): -1846.36365633
Atomization free energy at 298.15 K (kcal/mol): -1695.752083695