Molecule SMILES: CCN(CC1CN1)C=O
Rotational constants A, B, C (GHz): 2.06744, 1.16559, 0.82031
Dipole moment mu (Debye): 3.1013
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1445.6194
Zero-point vibrational energy (Hartree): 0.182702
Internal energy at 0 K (Hartree): -420.402482
Internal energy at 298.15 K (Hartree): -420.392655
Enthalpy at 298.15 K (Hartree): -420.391711
Free energy at 298.15 K (Hartree): -420.438265
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -1936.6640839571
Atomization energy at 298.15 K (kcal/mol): -1949.160925692
Atomization enthalpy at 298.15 K (kcal/mol): -1961.01582572
Atomization free energy at 298.15 K (kcal/mol): -1795.876164717