Molecule SMILES: CCCN(CCO)C=O
Rotational constants A, B, C (GHz): 3.21918, 0.78835, 0.67498
Dipole moment mu (Debye): 5.4019
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1724.3946
Zero-point vibrational energy (Hartree): 0.193514
Internal energy at 0 K (Hartree): -441.512203
Internal energy at 298.15 K (Hartree): -441.501716
Enthalpy at 298.15 K (Hartree): -441.500772
Free energy at 298.15 K (Hartree): -441.54878
Heat capacity at 298.15 K (cal/mol K): 37.245
Atomization energy at 0 K (kcal/mol): -2017.443317527
Atomization energy at 298.15 K (kcal/mol): -2030.414556066
Atomization enthalpy at 298.15 K (kcal/mol): -2042.862452099
Atomization free energy at 298.15 K (kcal/mol): -1870.5202427941