Molecule SMILES: CCCOC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.03269, 0.7284, 0.62906
Dipole moment mu (Debye): 2.3491
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1849.7327
Zero-point vibrational energy (Hartree): 0.191821
Internal energy at 0 K (Hartree): -441.533398
Internal energy at 298.15 K (Hartree): -441.521873
Enthalpy at 298.15 K (Hartree): -441.520929
Free energy at 298.15 K (Hartree): -441.571907
Heat capacity at 298.15 K (cal/mol K): 38.597
Atomization energy at 0 K (kcal/mol): -2030.7433707821
Atomization energy at 298.15 K (kcal/mol): -2043.063254979
Atomization enthalpy at 298.15 K (kcal/mol): -2055.5111510121
Atomization free energy at 298.15 K (kcal/mol): -1885.032643437