Molecule SMILES: CCN(C)C(CO)C=O
Rotational constants A, B, C (GHz): 2.13229, 1.11037, 1.03081
Dipole moment mu (Debye): 2.4016
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1355.2359
Zero-point vibrational energy (Hartree): 0.191257
Internal energy at 0 K (Hartree): -441.471925
Internal energy at 298.15 K (Hartree): -441.461027
Enthalpy at 298.15 K (Hartree): -441.460083
Free energy at 298.15 K (Hartree): -441.508308
Heat capacity at 298.15 K (cal/mol K): 38.715
Atomization energy at 0 K (kcal/mol): -1992.168510025
Atomization energy at 298.15 K (kcal/mol): -2004.8818423651
Atomization enthalpy at 298.15 K (kcal/mol): -2017.329738398
Atomization free energy at 298.15 K (kcal/mol): -1845.123698546