Molecule SMILES: OC1CC2C(CC#C)C12
Rotational constants A, B, C (GHz): 3.12754, 1.07742, 0.9923
Dipole moment mu (Debye): 1.9768
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1267.0531
Zero-point vibrational energy (Hartree): 0.158415
Internal energy at 0 K (Hartree): -385.819634
Internal energy at 298.15 K (Hartree): -385.810856
Enthalpy at 298.15 K (Hartree): -385.809912
Free energy at 298.15 K (Hartree): -385.85329
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1868.8153008411
Atomization energy at 298.15 K (kcal/mol): -1880.1945490471
Atomization enthalpy at 298.15 K (kcal/mol): -1890.863457065
Atomization free energy at 298.15 K (kcal/mol): -1740.6798455681