Molecule SMILES: CCN1C(CO)C1C#N
Rotational constants A, B, C (GHz): 1.92537, 1.35096, 0.99183
Dipole moment mu (Debye): 2.4156
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1277.8143
Zero-point vibrational energy (Hartree): 0.157981
Internal energy at 0 K (Hartree): -419.181444
Internal energy at 298.15 K (Hartree): -419.171529
Enthalpy at 298.15 K (Hartree): -419.170585
Free energy at 298.15 K (Hartree): -419.217031
Heat capacity at 298.15 K (cal/mol K): 35.195
Atomization energy at 0 K (kcal/mol): -1798.303369529
Atomization energy at 298.15 K (kcal/mol): -1808.9678849841
Atomization enthalpy at 298.15 K (kcal/mol): -1819.636793002
Atomization free energy at 298.15 K (kcal/mol): -1670.763420297