Molecule SMILES: CC(CCCO)C(N)=O
Rotational constants A, B, C (GHz): 3.45556, 0.62246, 0.59418
Dipole moment mu (Debye): 2.9009
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1928.2279
Zero-point vibrational energy (Hartree): 0.19196
Internal energy at 0 K (Hartree): -441.521496
Internal energy at 298.15 K (Hartree): -441.509848
Enthalpy at 298.15 K (Hartree): -441.508904
Free energy at 298.15 K (Hartree): -441.560203
Heat capacity at 298.15 K (cal/mol K): 40.091
Atomization energy at 0 K (kcal/mol): -2023.2747586641
Atomization energy at 298.15 K (kcal/mol): -2035.517459254
Atomization enthalpy at 298.15 K (kcal/mol): -2047.965355287
Atomization free energy at 298.15 K (kcal/mol): -1877.6882781011