Molecule SMILES: C#CC1(CC1)OCC=O
Rotational constants A, B, C (GHz): 2.87314, 0.94158, 0.77849
Dipole moment mu (Debye): 2.8268
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1449.6951
Zero-point vibrational energy (Hartree): 0.131326
Internal energy at 0 K (Hartree): -421.768257
Internal energy at 298.15 K (Hartree): -421.758645
Enthalpy at 298.15 K (Hartree): -421.757701
Free energy at 298.15 K (Hartree): -421.803882
Heat capacity at 298.15 K (cal/mol K): 34.127
Atomization energy at 0 K (kcal/mol): -1700.2425380991
Atomization energy at 298.15 K (kcal/mol): -1709.320710802
Atomization enthalpy at 298.15 K (kcal/mol): -1718.80362681
Atomization free energy at 298.15 K (kcal/mol): -1586.457586147