Molecule SMILES: COC=NCC#CC=O
Rotational constants A, B, C (GHz): 3.08957, 0.63229, 0.52832
Dipole moment mu (Debye): 3.3517
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1965.4903
Zero-point vibrational energy (Hartree): 0.120559
Internal energy at 0 K (Hartree): -437.846509
Internal energy at 298.15 K (Hartree): -437.836059
Enthalpy at 298.15 K (Hartree): -437.835114
Free energy at 298.15 K (Hartree): -437.88468
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1600.7422010231
Atomization energy at 298.15 K (kcal/mol): -1608.405340931
Atomization enthalpy at 298.15 K (kcal/mol): -1617.294633425
Atomization free energy at 298.15 K (kcal/mol): -1494.9322609521