Molecule SMILES: CCC(COC)C(N)=O
Rotational constants A, B, C (GHz): 2.09903, 1.01967, 0.78915
Dipole moment mu (Debye): 2.5348
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1550.161
Zero-point vibrational energy (Hartree): 0.191525
Internal energy at 0 K (Hartree): -441.513668
Internal energy at 298.15 K (Hartree): -441.502014
Enthalpy at 298.15 K (Hartree): -441.50107
Free energy at 298.15 K (Hartree): -441.552425
Heat capacity at 298.15 K (cal/mol K): 39.673
Atomization energy at 0 K (kcal/mol): -2018.3626182121
Atomization energy at 298.15 K (kcal/mol): -2030.601553748
Atomization enthalpy at 298.15 K (kcal/mol): -2043.0494497811
Atomization free energy at 298.15 K (kcal/mol): -1872.8075130991