Molecule SMILES: CCC(CCO)C(N)=O
Rotational constants A, B, C (GHz): 1.60915, 1.14815, 0.77788
Dipole moment mu (Debye): 3.2483
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1559.7358
Zero-point vibrational energy (Hartree): 0.192072
Internal energy at 0 K (Hartree): -441.522289
Internal energy at 298.15 K (Hartree): -441.510672
Enthalpy at 298.15 K (Hartree): -441.509727
Free energy at 298.15 K (Hartree): -441.560739
Heat capacity at 298.15 K (cal/mol K): 40.118
Atomization energy at 0 K (kcal/mol): -2023.7723733011
Atomization energy at 298.15 K (kcal/mol): -2036.03452667
Atomization enthalpy at 298.15 K (kcal/mol): -2048.481795194
Atomization free energy at 298.15 K (kcal/mol): -1878.0246229251