Molecule SMILES: CCN(CC(=O)C)C=O
Rotational constants A, B, C (GHz): 1.95931, 1.3313, 0.88225
Dipole moment mu (Debye): 1.9071
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1365.196
Zero-point vibrational energy (Hartree): 0.168399
Internal energy at 0 K (Hartree): -440.332453
Internal energy at 298.15 K (Hartree): -440.321961
Enthalpy at 298.15 K (Hartree): -440.321017
Free energy at 298.15 K (Hartree): -440.369189
Heat capacity at 298.15 K (cal/mol K): 36.41
Atomization energy at 0 K (kcal/mol): -1904.991194691
Atomization energy at 298.15 K (kcal/mol): -1916.182190197
Atomization enthalpy at 298.15 K (kcal/mol): -1927.44409422
Atomization free energy at 298.15 K (kcal/mol): -1771.538855661