Molecule SMILES: OC1CC(C#C)C11CN1
Rotational constants A, B, C (GHz): 2.52018, 1.36382, 1.0547
Dipole moment mu (Debye): 1.2983
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1169.1745
Zero-point vibrational energy (Hartree): 0.146604
Internal energy at 0 K (Hartree): -401.870715
Internal energy at 298.15 K (Hartree): -401.861959
Enthalpy at 298.15 K (Hartree): -401.861015
Free energy at 298.15 K (Hartree): -401.904064
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1752.2649167261
Atomization energy at 298.15 K (kcal/mol): -1762.7687898771
Atomization enthalpy at 298.15 K (kcal/mol): -1772.84470189
Atomization free energy at 298.15 K (kcal/mol): -1630.314190157