Molecule SMILES: CCCCN(C=N)C=O
Rotational constants A, B, C (GHz): 3.26281, 0.69261, 0.62298
Dipole moment mu (Debye): 5.5534
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1857.2912
Zero-point vibrational energy (Hartree): 0.181123
Internal energy at 0 K (Hartree): -420.431087
Internal energy at 298.15 K (Hartree): -420.420471
Enthalpy at 298.15 K (Hartree): -420.419527
Free energy at 298.15 K (Hartree): -420.46818
Heat capacity at 298.15 K (cal/mol K): 36.597
Atomization energy at 0 K (kcal/mol): -1954.613978902
Atomization energy at 298.15 K (kcal/mol): -1966.6157160361
Atomization enthalpy at 298.15 K (kcal/mol): -1978.4706160641
Atomization free energy at 298.15 K (kcal/mol): -1814.6480964521