Molecule SMILES: C#CC12CC3OC1C23
Rotational constants A, B, C (GHz): 5.5841, 1.68318, 1.54072
Dipole moment mu (Debye): 1.4033
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 818.8307
Zero-point vibrational energy (Hartree): 0.106645
Internal energy at 0 K (Hartree): -345.298267
Internal energy at 298.15 K (Hartree): -345.29195
Enthalpy at 298.15 K (Hartree): -345.291006
Free energy at 298.15 K (Hartree): -345.328461
Heat capacity at 298.15 K (cal/mol K): 25.268
Atomization energy at 0 K (kcal/mol): -1446.1861068141
Atomization energy at 298.15 K (kcal/mol): -1454.6662634401
Atomization enthalpy at 298.15 K (kcal/mol): -1462.370818942
Atomization free energy at 298.15 K (kcal/mol): -1351.7472573321