Molecule SMILES: OC12CC1C1CC21C#C
Rotational constants A, B, C (GHz): 2.7054, 1.68388, 1.20811
Dipole moment mu (Debye): 1.3319
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1032.898
Zero-point vibrational energy (Hartree): 0.134028
Internal energy at 0 K (Hartree): -384.581481
Internal energy at 298.15 K (Hartree): -384.573389
Enthalpy at 298.15 K (Hartree): -384.572445
Free energy at 298.15 K (Hartree): -384.613555
Heat capacity at 298.15 K (cal/mol K): 32.655
Atomization energy at 0 K (kcal/mol): -1719.714769878
Atomization energy at 298.15 K (kcal/mol): -1729.74738377
Atomization enthalpy at 298.15 K (kcal/mol): -1739.230299778
Atomization free energy at 298.15 K (kcal/mol): -1603.9575571391