Molecule SMILES: CCN(CC)C(=O)C
Rotational constants A, B, C (GHz): 2.04732, 1.93622, 1.14717
Dipole moment mu (Debye): 3.5669
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1139.0813
Zero-point vibrational energy (Hartree): 0.186945
Internal energy at 0 K (Hartree): -366.304261
Internal energy at 298.15 K (Hartree): -366.294191
Enthalpy at 298.15 K (Hartree): -366.293246
Free energy at 298.15 K (Hartree): -366.339473
Heat capacity at 298.15 K (cal/mol K): 35.596
Atomization energy at 0 K (kcal/mol): -1927.48174476
Atomization energy at 298.15 K (kcal/mol): -1939.8261018081
Atomization enthalpy at 298.15 K (kcal/mol): -1951.681001836
Atomization free energy at 298.15 K (kcal/mol): -1789.085262319