Molecule SMILES: CCC(OC)C(=O)NC
Rotational constants A, B, C (GHz): 2.16778, 1.08294, 0.83102
Dipole moment mu (Debye): 3.8012
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1510.7893
Zero-point vibrational energy (Hartree): 0.19143
Internal energy at 0 K (Hartree): -441.510602
Internal energy at 298.15 K (Hartree): -441.499085
Enthalpy at 298.15 K (Hartree): -441.49814
Free energy at 298.15 K (Hartree): -441.548392
Heat capacity at 298.15 K (cal/mol K): 39.366
Atomization energy at 0 K (kcal/mol): -2016.4386756181
Atomization energy at 298.15 K (kcal/mol): -2028.763579887
Atomization enthalpy at 298.15 K (kcal/mol): -2041.210848411
Atomization free energy at 298.15 K (kcal/mol): -1870.276769302