Molecule SMILES: C#CC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 5.0736, 1.82346, 1.66558
Dipole moment mu (Debye): 1.8518
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 786.8268
Zero-point vibrational energy (Hartree): 0.106496
Internal energy at 0 K (Hartree): -345.294742
Internal energy at 298.15 K (Hartree): -345.288476
Enthalpy at 298.15 K (Hartree): -345.287532
Free energy at 298.15 K (Hartree): -345.324848
Heat capacity at 298.15 K (cal/mol K): 25.233
Atomization energy at 0 K (kcal/mol): -1443.974137589
Atomization energy at 298.15 K (kcal/mol): -1452.4862971741
Atomization enthalpy at 298.15 K (kcal/mol): -1460.190852676
Atomization free energy at 298.15 K (kcal/mol): -1349.480067315