Molecule SMILES: CCCOCCNC=O
Rotational constants A, B, C (GHz): 5.31746, 0.50876, 0.48483
Dipole moment mu (Debye): 4.1432
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 2292.8017
Zero-point vibrational energy (Hartree): 0.1926
Internal energy at 0 K (Hartree): -441.510467
Internal energy at 298.15 K (Hartree): -441.499439
Enthalpy at 298.15 K (Hartree): -441.498494
Free energy at 298.15 K (Hartree): -441.548983
Heat capacity at 298.15 K (cal/mol K): 37.467
Atomization energy at 0 K (kcal/mol): -2016.3539619031
Atomization energy at 298.15 K (kcal/mol): -2028.985718073
Atomization enthalpy at 298.15 K (kcal/mol): -2041.432986597
Atomization free energy at 298.15 K (kcal/mol): -1870.6476271211