Molecule SMILES: CC1(N)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.91004, 1.68382, 1.47596
Dipole moment mu (Debye): 3.747
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 922.6749
Zero-point vibrational energy (Hartree): 0.129295
Internal energy at 0 K (Hartree): -379.915369
Internal energy at 298.15 K (Hartree): -379.906631
Enthalpy at 298.15 K (Hartree): -379.905687
Free energy at 298.15 K (Hartree): -379.948115
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1535.529583216
Atomization energy at 298.15 K (kcal/mol): -1544.266391023
Atomization enthalpy at 298.15 K (kcal/mol): -1553.156938535
Atomization free energy at 298.15 K (kcal/mol): -1428.704961092