Molecule SMILES: CCC(=O)NCCOC
Rotational constants A, B, C (GHz): 3.93012, 0.63846, 0.57726
Dipole moment mu (Debye): 3.4694
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1998.2928
Zero-point vibrational energy (Hartree): 0.192282
Internal energy at 0 K (Hartree): -441.515653
Internal energy at 298.15 K (Hartree): -441.504446
Enthalpy at 298.15 K (Hartree): -441.503502
Free energy at 298.15 K (Hartree): -441.554332
Heat capacity at 298.15 K (cal/mol K): 38.272
Atomization energy at 0 K (kcal/mol): -2019.608223577
Atomization energy at 298.15 K (kcal/mol): -2032.127655636
Atomization enthalpy at 298.15 K (kcal/mol): -2044.5755516691
Atomization free energy at 298.15 K (kcal/mol): -1874.004172762