Molecule SMILES: CC(CO)N(C)CC=O
Rotational constants A, B, C (GHz): 2.57337, 0.94587, 0.79197
Dipole moment mu (Debye): 2.4701
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1510.2268
Zero-point vibrational energy (Hartree): 0.191454
Internal energy at 0 K (Hartree): -441.468972
Internal energy at 298.15 K (Hartree): -441.458335
Enthalpy at 298.15 K (Hartree): -441.457391
Free energy at 298.15 K (Hartree): -441.505268
Heat capacity at 298.15 K (cal/mol K): 38.364
Atomization energy at 0 K (kcal/mol): -1990.3154759481
Atomization energy at 298.15 K (kcal/mol): -2003.192588137
Atomization enthalpy at 298.15 K (kcal/mol): -2015.64048417
Atomization free energy at 298.15 K (kcal/mol): -1843.216071186