Molecule SMILES: CC(=NO)C#CCCO
Rotational constants A, B, C (GHz): 5.19555, 0.50627, 0.46531
Dipole moment mu (Debye): 0.8446
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 2266.3737
Zero-point vibrational energy (Hartree): 0.143994
Internal energy at 0 K (Hartree): -439.01634
Internal energy at 298.15 K (Hartree): -439.005338
Enthalpy at 298.15 K (Hartree): -439.004394
Free energy at 298.15 K (Hartree): -439.054891
Heat capacity at 298.15 K (cal/mol K): 37.089
Atomization energy at 0 K (kcal/mol): -1706.9700620881
Atomization energy at 298.15 K (kcal/mol): -1716.063922516
Atomization enthalpy at 298.15 K (kcal/mol): -1726.139834529
Atomization free energy at 298.15 K (kcal/mol): -1588.027613665