Molecule SMILES: C#CC1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 5.30901, 1.08961, 1.0871
Dipole moment mu (Debye): 1.9627
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1141.236
Zero-point vibrational energy (Hartree): 0.136754
Internal energy at 0 K (Hartree): -384.605619
Internal energy at 298.15 K (Hartree): -384.598632
Enthalpy at 298.15 K (Hartree): -384.597687
Free energy at 298.15 K (Hartree): -384.636841
Heat capacity at 298.15 K (cal/mol K): 28.767
Atomization energy at 0 K (kcal/mol): -1734.8615821201
Atomization energy at 298.15 K (kcal/mol): -1745.5875934571
Atomization enthalpy at 298.15 K (kcal/mol): -1755.069881956
Atomization free energy at 298.15 K (kcal/mol): -1618.5697317131