Molecule SMILES: CC1=CCC(C#N)C1O
Rotational constants A, B, C (GHz): 2.43725, 1.46185, 1.12162
Dipole moment mu (Debye): 3.7959
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1136.6709
Zero-point vibrational energy (Hartree): 0.147719
Internal energy at 0 K (Hartree): -401.981904
Internal energy at 298.15 K (Hartree): -401.973049
Enthalpy at 298.15 K (Hartree): -401.972105
Free energy at 298.15 K (Hartree): -402.015584
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1822.0370149271
Atomization energy at 298.15 K (kcal/mol): -1832.4787646871
Atomization enthalpy at 298.15 K (kcal/mol): -1842.5546767
Atomization free energy at 298.15 K (kcal/mol): -1700.2939938371