Molecule SMILES: CCN(CCCO)C=O
Rotational constants A, B, C (GHz): 2.24217, 0.79959, 0.63872
Dipole moment mu (Debye): 2.9768
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1798.5041
Zero-point vibrational energy (Hartree): 0.192752
Internal energy at 0 K (Hartree): -441.507352
Internal energy at 298.15 K (Hartree): -441.496339
Enthalpy at 298.15 K (Hartree): -441.495395
Free energy at 298.15 K (Hartree): -441.545034
Heat capacity at 298.15 K (cal/mol K): 38.178
Atomization energy at 0 K (kcal/mol): -2014.3992713681
Atomization energy at 298.15 K (kcal/mol): -2027.040440173
Atomization enthalpy at 298.15 K (kcal/mol): -2039.488336206
Atomization free energy at 298.15 K (kcal/mol): -1868.16959408