Molecule SMILES: CCCCN=CNC=O
Rotational constants A, B, C (GHz): 3.2665, 0.58432, 0.50177
Dipole moment mu (Debye): 1.8437
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 2178.4931
Zero-point vibrational energy (Hartree): 0.181532
Internal energy at 0 K (Hartree): -420.443779
Internal energy at 298.15 K (Hartree): -420.433284
Enthalpy at 298.15 K (Hartree): -420.43234
Free energy at 298.15 K (Hartree): -420.480513
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -1962.57832313
Atomization energy at 298.15 K (kcal/mol): -1974.6559888531
Atomization enthalpy at 298.15 K (kcal/mol): -1986.5108888811
Atomization free energy at 298.15 K (kcal/mol): -1822.387164949