Molecule SMILES: CCCCOC(=N)C=O
Rotational constants A, B, C (GHz): 6.60681, 0.52733, 0.49432
Dipole moment mu (Debye): 2.6674
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 2198.6253
Zero-point vibrational energy (Hartree): 0.168666
Internal energy at 0 K (Hartree): -440.305361
Internal energy at 298.15 K (Hartree): -440.294928
Enthalpy at 298.15 K (Hartree): -440.293984
Free energy at 298.15 K (Hartree): -440.342182
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -1887.9907208631
Atomization energy at 298.15 K (kcal/mol): -1899.2187394001
Atomization enthalpy at 298.15 K (kcal/mol): -1910.4806434231
Atomization free energy at 298.15 K (kcal/mol): -1754.591720098