Molecule SMILES: OCC#CC1CC2CC12
Rotational constants A, B, C (GHz): 4.96637, 0.67966, 0.65238
Dipole moment mu (Debye): 1.263
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1749.4203
Zero-point vibrational energy (Hartree): 0.158667
Internal energy at 0 K (Hartree): -385.818966
Internal energy at 298.15 K (Hartree): -385.809755
Enthalpy at 298.15 K (Hartree): -385.808811
Free energy at 298.15 K (Hartree): -385.855089
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1868.396124829
Atomization energy at 298.15 K (kcal/mol): -1879.503661638
Atomization enthalpy at 298.15 K (kcal/mol): -1890.172569656
Atomization free energy at 298.15 K (kcal/mol): -1741.8087342591