Molecule SMILES: CCN(CC1CO1)C=O
Rotational constants A, B, C (GHz): 2.04282, 1.18744, 0.83592
Dipole moment mu (Debye): 2.5388
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1418.1467
Zero-point vibrational energy (Hartree): 0.169761
Internal energy at 0 K (Hartree): -440.286551
Internal energy at 298.15 K (Hartree): -440.276714
Enthalpy at 298.15 K (Hartree): -440.27577
Free energy at 298.15 K (Hartree): -440.322882
Heat capacity at 298.15 K (cal/mol K): 34.528
Atomization energy at 0 K (kcal/mol): -1876.187276573
Atomization energy at 298.15 K (kcal/mol): -1887.7892904741
Atomization enthalpy at 298.15 K (kcal/mol): -1899.051194497
Atomization free energy at 298.15 K (kcal/mol): -1742.480796398