Molecule SMILES: C#CC1CC11CCO1
Rotational constants A, B, C (GHz): 4.26265, 1.49781, 1.29166
Dipole moment mu (Debye): 1.4544
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 964.6261
Zero-point vibrational energy (Hartree): 0.129094
Internal energy at 0 K (Hartree): -346.534115
Internal energy at 298.15 K (Hartree): -346.526457
Enthalpy at 298.15 K (Hartree): -346.525513
Free energy at 298.15 K (Hartree): -346.566185
Heat capacity at 298.15 K (cal/mol K): 28.797
Atomization energy at 0 K (kcal/mol): -1593.840229532
Atomization energy at 298.15 K (kcal/mol): -1603.2560020771
Atomization enthalpy at 298.15 K (kcal/mol): -1612.146549589
Atomization free energy at 298.15 K (kcal/mol): -1487.2076251621