Molecule SMILES: C#CC12CC1C1COC21
Rotational constants A, B, C (GHz): 3.94663, 1.28776, 1.17541
Dipole moment mu (Debye): 1.9792
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1074.8397
Zero-point vibrational energy (Hartree): 0.135777
Internal energy at 0 K (Hartree): -384.593432
Internal energy at 298.15 K (Hartree): -384.58601
Enthalpy at 298.15 K (Hartree): -384.585066
Free energy at 298.15 K (Hartree): -384.625072
Heat capacity at 298.15 K (cal/mol K): 29.839
Atomization energy at 0 K (kcal/mol): -1727.2141299371
Atomization energy at 298.15 K (kcal/mol): -1737.6671748591
Atomization enthalpy at 298.15 K (kcal/mol): -1747.150090867
Atomization free energy at 298.15 K (kcal/mol): -1611.1845782921