Molecule SMILES: C#CC1OC2C3CC1C23
Rotational constants A, B, C (GHz): 3.82522, 1.44137, 1.28597
Dipole moment mu (Debye): 1.791
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1001.7829
Zero-point vibrational energy (Hartree): 0.136758
Internal energy at 0 K (Hartree): -384.617748
Internal energy at 298.15 K (Hartree): -384.610716
Enthalpy at 298.15 K (Hartree): -384.609771
Free energy at 298.15 K (Hartree): -384.649063
Heat capacity at 298.15 K (cal/mol K): 28.637
Atomization energy at 0 K (kcal/mol): -1742.4726387811
Atomization energy at 298.15 K (kcal/mol): -1753.1704122131
Atomization enthalpy at 298.15 K (kcal/mol): -1762.652700712
Atomization free energy at 298.15 K (kcal/mol): -1626.239146711