Molecule SMILES: CCCC(OC)C(N)=O
Rotational constants A, B, C (GHz): 2.18091, 0.98016, 0.76589
Dipole moment mu (Debye): 3.7764
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1595.8737
Zero-point vibrational energy (Hartree): 0.191252
Internal energy at 0 K (Hartree): -441.515054
Internal energy at 298.15 K (Hartree): -441.503492
Enthalpy at 298.15 K (Hartree): -441.502548
Free energy at 298.15 K (Hartree): -441.5529
Heat capacity at 298.15 K (cal/mol K): 39.871
Atomization energy at 0 K (kcal/mol): -2019.2323456861
Atomization energy at 298.15 K (kcal/mol): -2031.52901205
Atomization enthalpy at 298.15 K (kcal/mol): -2043.976908083
Atomization free energy at 298.15 K (kcal/mol): -1873.1055798741