Molecule SMILES: C(CCNC=O)CCO
Rotational constants A, B, C (GHz): 6.02696, 0.41467, 0.40742
Dipole moment mu (Debye): 3.4904
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 2618.5072
Zero-point vibrational energy (Hartree): 0.192887
Internal energy at 0 K (Hartree): -441.510039
Internal energy at 298.15 K (Hartree): -441.498824
Enthalpy at 298.15 K (Hartree): -441.49788
Free energy at 298.15 K (Hartree): -441.548913
Heat capacity at 298.15 K (cal/mol K): 38.08
Atomization energy at 0 K (kcal/mol): -2016.0853880511
Atomization energy at 298.15 K (kcal/mol): -2028.599800038
Atomization enthalpy at 298.15 K (kcal/mol): -2041.047696071
Atomization free energy at 298.15 K (kcal/mol): -1870.6037014911