Molecule SMILES: CN(CCCO)CC=O
Rotational constants A, B, C (GHz): 5.52573, 0.51576, 0.49513
Dipole moment mu (Debye): 3.3059
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 2184.0495
Zero-point vibrational energy (Hartree): 0.190708
Internal energy at 0 K (Hartree): -441.466456
Internal energy at 298.15 K (Hartree): -441.455164
Enthalpy at 298.15 K (Hartree): -441.45422
Free energy at 298.15 K (Hartree): -441.504424
Heat capacity at 298.15 K (cal/mol K): 38.628
Atomization energy at 0 K (kcal/mol): -1988.736663304
Atomization energy at 298.15 K (kcal/mol): -2001.2027570981
Atomization enthalpy at 298.15 K (kcal/mol): -2013.650653131
Atomization free energy at 298.15 K (kcal/mol): -1842.68645359