Molecule SMILES: CCCCN=COC
Rotational constants A, B, C (GHz): 4.88816, 0.70113, 0.62505
Dipole moment mu (Debye): 2.8557
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1824.0391
Zero-point vibrational energy (Hartree): 0.186508
Internal energy at 0 K (Hartree): -366.259753
Internal energy at 298.15 K (Hartree): -366.249386
Enthalpy at 298.15 K (Hartree): -366.248441
Free energy at 298.15 K (Hartree): -366.296249
Heat capacity at 298.15 K (cal/mol K): 35.05
Atomization energy at 0 K (kcal/mol): -1899.552574188
Atomization energy at 298.15 K (kcal/mol): -1911.7105610631
Atomization enthalpy at 298.15 K (kcal/mol): -1923.565461091
Atomization free energy at 298.15 K (kcal/mol): -1761.961813303