Molecule SMILES: CC12OC3(CC1C23)C#C
Rotational constants A, B, C (GHz): 3.81807, 1.32351, 1.15501
Dipole moment mu (Debye): 1.7785
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1093.1837
Zero-point vibrational energy (Hartree): 0.134016
Internal energy at 0 K (Hartree): -384.594767
Internal energy at 298.15 K (Hartree): -384.586858
Enthalpy at 298.15 K (Hartree): -384.585914
Free energy at 298.15 K (Hartree): -384.62676
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1728.051854452
Atomization energy at 298.15 K (kcal/mol): -1738.199302491
Atomization enthalpy at 298.15 K (kcal/mol): -1747.682218499
Atomization free energy at 298.15 K (kcal/mol): -1612.243813484