Molecule SMILES: CCN=COCCCO
Rotational constants A, B, C (GHz): 3.49702, 0.53007, 0.49088
Dipole moment mu (Debye): 3.7461
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 2291.1763
Zero-point vibrational energy (Hartree): 0.191641
Internal energy at 0 K (Hartree): -441.47223
Internal energy at 298.15 K (Hartree): -441.461059
Enthalpy at 298.15 K (Hartree): -441.460115
Free energy at 298.15 K (Hartree): -441.510296
Heat capacity at 298.15 K (cal/mol K): 38.521
Atomization energy at 0 K (kcal/mol): -1992.3599002701
Atomization energy at 298.15 K (kcal/mol): -2004.901922653
Atomization enthalpy at 298.15 K (kcal/mol): -2017.349818686
Atomization free energy at 298.15 K (kcal/mol): -1846.371186438