Molecule SMILES: CN1C(CO)CC1C#N
Rotational constants A, B, C (GHz): 2.82739, 1.02475, 0.91766
Dipole moment mu (Debye): 3.218
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1335.7521
Zero-point vibrational energy (Hartree): 0.15875
Internal energy at 0 K (Hartree): -419.190683
Internal energy at 298.15 K (Hartree): -419.181175
Enthalpy at 298.15 K (Hartree): -419.18023
Free energy at 298.15 K (Hartree): -419.225714
Heat capacity at 298.15 K (cal/mol K): 34.186
Atomization energy at 0 K (kcal/mol): -1804.10092518
Atomization energy at 298.15 K (kcal/mol): -1815.020836798
Atomization enthalpy at 298.15 K (kcal/mol): -1825.689117307
Atomization free energy at 298.15 K (kcal/mol): -1676.212080944