Molecule SMILES: OC1(CC#C)C2CC1C2
Rotational constants A, B, C (GHz): 3.51513, 1.20418, 1.09794
Dipole moment mu (Debye): 1.0923
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1165.322
Zero-point vibrational energy (Hartree): 0.158584
Internal energy at 0 K (Hartree): -385.801075
Internal energy at 298.15 K (Hartree): -385.792819
Enthalpy at 298.15 K (Hartree): -385.791875
Free energy at 298.15 K (Hartree): -385.833793
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1857.1693613101
Atomization energy at 298.15 K (kcal/mol): -1868.876169214
Atomization enthalpy at 298.15 K (kcal/mol): -1879.545077232
Atomization free energy at 298.15 K (kcal/mol): -1728.4453025951