Molecule SMILES: C#CC1C2OCC=CC12
Rotational constants A, B, C (GHz): 2.59891, 1.48259, 1.46649
Dipole moment mu (Debye): 1.7155
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1010.011
Zero-point vibrational energy (Hartree): 0.135954
Internal energy at 0 K (Hartree): -384.63676
Internal energy at 298.15 K (Hartree): -384.62892
Enthalpy at 298.15 K (Hartree): -384.627975
Free energy at 298.15 K (Hartree): -384.669155
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1754.402839889
Atomization energy at 298.15 K (kcal/mol): -1764.593586049
Atomization enthalpy at 298.15 K (kcal/mol): -1774.075874548
Atomization free energy at 298.15 K (kcal/mol): -1638.847057539