Molecule SMILES: CCNC(C)C(=O)OC
Rotational constants A, B, C (GHz): 3.5612, 0.75973, 0.69322
Dipole moment mu (Debye): 1.6291
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1743.4186
Zero-point vibrational energy (Hartree): 0.191863
Internal energy at 0 K (Hartree): -441.512953
Internal energy at 298.15 K (Hartree): -441.501714
Enthalpy at 298.15 K (Hartree): -441.50077
Free energy at 298.15 K (Hartree): -441.550391
Heat capacity at 298.15 K (cal/mol K): 38.873
Atomization energy at 0 K (kcal/mol): -2017.913949277
Atomization energy at 298.15 K (kcal/mol): -2030.413301048
Atomization enthalpy at 298.15 K (kcal/mol): -2042.861197081
Atomization free energy at 298.15 K (kcal/mol): -1871.531159793