Molecule SMILES: N=COCCC#CC=O
Rotational constants A, B, C (GHz): 14.30491, 0.41053, 0.40107
Dipole moment mu (Debye): 3.6791
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 2509.6592
Zero-point vibrational energy (Hartree): 0.121183
Internal energy at 0 K (Hartree): -437.854671
Internal energy at 298.15 K (Hartree): -437.844303
Enthalpy at 298.15 K (Hartree): -437.843358
Free energy at 298.15 K (Hartree): -437.89403
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1605.863929481
Atomization energy at 298.15 K (kcal/mol): -1613.578525127
Atomization enthalpy at 298.15 K (kcal/mol): -1622.467817621
Atomization free energy at 298.15 K (kcal/mol): -1500.799470102