Molecule SMILES: CC(CO)CCNC=O
Rotational constants A, B, C (GHz): 4.3478, 0.57416, 0.53616
Dipole moment mu (Debye): 2.3253
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 2040.0048
Zero-point vibrational energy (Hartree): 0.192742
Internal energy at 0 K (Hartree): -441.51027
Internal energy at 298.15 K (Hartree): -441.499172
Enthalpy at 298.15 K (Hartree): -441.498228
Free energy at 298.15 K (Hartree): -441.548262
Heat capacity at 298.15 K (cal/mol K): 38.662
Atomization energy at 0 K (kcal/mol): -2016.2303426301
Atomization energy at 298.15 K (kcal/mol): -2028.81817317
Atomization enthalpy at 298.15 K (kcal/mol): -2041.266069203
Atomization free energy at 298.15 K (kcal/mol): -1870.1951931321