Molecule SMILES: CCN(C)CC(O)C#N
Rotational constants A, B, C (GHz): 3.23157, 0.80692, 0.75783
Dipole moment mu (Debye): 5.7417
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1592.1219
Zero-point vibrational energy (Hartree): 0.18088
Internal energy at 0 K (Hartree): -420.401499
Internal energy at 298.15 K (Hartree): -420.390898
Enthalpy at 298.15 K (Hartree): -420.389954
Free energy at 298.15 K (Hartree): -420.438056
Heat capacity at 298.15 K (cal/mol K): 37.634
Atomization energy at 0 K (kcal/mol): -1936.04724261
Atomization energy at 298.15 K (kcal/mol): -1948.0583923791
Atomization enthalpy at 298.15 K (kcal/mol): -1959.913292407
Atomization free energy at 298.15 K (kcal/mol): -1795.7450153361