Molecule SMILES: CCNCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.76657, 0.89416, 0.75563
Dipole moment mu (Debye): 4.4008
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1563.8739
Zero-point vibrational energy (Hartree): 0.157859
Internal energy at 0 K (Hartree): -419.184048
Internal energy at 298.15 K (Hartree): -419.174205
Enthalpy at 298.15 K (Hartree): -419.173261
Free energy at 298.15 K (Hartree): -419.219854
Heat capacity at 298.15 K (cal/mol K): 34.656
Atomization energy at 0 K (kcal/mol): -1799.9374029651
Atomization energy at 298.15 K (kcal/mol): -1810.647099068
Atomization enthalpy at 298.15 K (kcal/mol): -1821.316007086
Atomization free energy at 298.15 K (kcal/mol): -1672.534878204