Molecule SMILES: C#CC1OC11CCC=C1
Rotational constants A, B, C (GHz): 3.59514, 1.16976, 1.0051
Dipole moment mu (Debye): 2.0426
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1196.0384
Zero-point vibrational energy (Hartree): 0.134943
Internal energy at 0 K (Hartree): -384.649295
Internal energy at 298.15 K (Hartree): -384.641113
Enthalpy at 298.15 K (Hartree): -384.640169
Free energy at 298.15 K (Hartree): -384.682543
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1762.268665204
Atomization energy at 298.15 K (kcal/mol): -1772.244803286
Atomization enthalpy at 298.15 K (kcal/mol): -1781.727719294
Atomization free energy at 298.15 K (kcal/mol): -1647.248148031