Molecule SMILES: CC(CCCO)NC=O
Rotational constants A, B, C (GHz): 2.37597, 0.74061, 0.60831
Dipole moment mu (Debye): 4.7388
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1859.8999
Zero-point vibrational energy (Hartree): 0.192165
Internal energy at 0 K (Hartree): -441.512686
Internal energy at 298.15 K (Hartree): -441.501449
Enthalpy at 298.15 K (Hartree): -441.500505
Free energy at 298.15 K (Hartree): -441.551264
Heat capacity at 298.15 K (cal/mol K): 38.855
Atomization energy at 0 K (kcal/mol): -2017.746404374
Atomization energy at 298.15 K (kcal/mol): -2030.247011163
Atomization enthalpy at 298.15 K (kcal/mol): -2042.694907196
Atomization free energy at 298.15 K (kcal/mol): -1872.0789751501