Molecule SMILES: OC12CC3C(C13)C2C#C
Rotational constants A, B, C (GHz): 2.64999, 1.62224, 1.3378
Dipole moment mu (Debye): 0.6505
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1002.4393
Zero-point vibrational energy (Hartree): 0.134936
Internal energy at 0 K (Hartree): -384.601945
Internal energy at 298.15 K (Hartree): -384.594133
Enthalpy at 298.15 K (Hartree): -384.593189
Free energy at 298.15 K (Hartree): -384.633886
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -1732.5561140541
Atomization energy at 298.15 K (kcal/mol): -1742.7644304661
Atomization enthalpy at 298.15 K (kcal/mol): -1752.247346474
Atomization free energy at 298.15 K (kcal/mol): -1616.715442618