Molecule SMILES: CCCC(=N)OCC=O
Rotational constants A, B, C (GHz): 5.70116, 0.55612, 0.51311
Dipole moment mu (Debye): 1.1905
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 2117.9373
Zero-point vibrational energy (Hartree): 0.167269
Internal energy at 0 K (Hartree): -440.301595
Internal energy at 298.15 K (Hartree): -440.290802
Enthalpy at 298.15 K (Hartree): -440.289858
Free energy at 298.15 K (Hartree): -440.33978
Heat capacity at 298.15 K (cal/mol K): 36.354
Atomization energy at 0 K (kcal/mol): -1885.6275219691
Atomization energy at 298.15 K (kcal/mol): -1896.629637266
Atomization enthalpy at 298.15 K (kcal/mol): -1907.891541289
Atomization free energy at 298.15 K (kcal/mol): -1753.0844434801