Molecule SMILES: CC1C2C3OC1(C#C)C23
Rotational constants A, B, C (GHz): 2.67748, 1.67142, 1.32417
Dipole moment mu (Debye): 1.7758
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1009.1377
Zero-point vibrational energy (Hartree): 0.134324
Internal energy at 0 K (Hartree): -384.58881
Internal energy at 298.15 K (Hartree): -384.580999
Enthalpy at 298.15 K (Hartree): -384.580055
Free energy at 298.15 K (Hartree): -384.620781
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1724.3137833391
Atomization energy at 298.15 K (kcal/mol): -1734.5227272601
Atomization enthalpy at 298.15 K (kcal/mol): -1744.005643268
Atomization free energy at 298.15 K (kcal/mol): -1608.4919371731