Molecule SMILES: CC(CCO)CC(N)=O
Rotational constants A, B, C (GHz): 4.06258, 0.61899, 0.59535
Dipole moment mu (Debye): 2.2189
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1908.3542
Zero-point vibrational energy (Hartree): 0.19167
Internal energy at 0 K (Hartree): -441.522136
Internal energy at 298.15 K (Hartree): -441.510591
Enthalpy at 298.15 K (Hartree): -441.509647
Free energy at 298.15 K (Hartree): -441.560433
Heat capacity at 298.15 K (cal/mol K): 40.179
Atomization energy at 0 K (kcal/mol): -2023.6763644241
Atomization energy at 298.15 K (kcal/mol): -2035.983698441
Atomization enthalpy at 298.15 K (kcal/mol): -2048.431594474
Atomization free energy at 298.15 K (kcal/mol): -1877.832605171