Molecule SMILES: OC12C3CC1C(C#C)C23
Rotational constants A, B, C (GHz): 2.93235, 1.4738, 1.20644
Dipole moment mu (Debye): 1.962
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1057.1204
Zero-point vibrational energy (Hartree): 0.135307
Internal energy at 0 K (Hartree): -384.59321
Internal energy at 298.15 K (Hartree): -384.585485
Enthalpy at 298.15 K (Hartree): -384.584541
Free energy at 298.15 K (Hartree): -384.625131
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1727.074822939
Atomization energy at 298.15 K (kcal/mol): -1737.3377326341
Atomization enthalpy at 298.15 K (kcal/mol): -1746.820648642
Atomization free energy at 298.15 K (kcal/mol): -1611.2216013231