Molecule SMILES: OC12CCC1C2CC#C
Rotational constants A, B, C (GHz): 3.27406, 1.03401, 0.92329
Dipole moment mu (Debye): 1.0974
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1314.8157
Zero-point vibrational energy (Hartree): 0.15761
Internal energy at 0 K (Hartree): -385.819994
Internal energy at 298.15 K (Hartree): -385.810955
Enthalpy at 298.15 K (Hartree): -385.810011
Free energy at 298.15 K (Hartree): -385.854031
Heat capacity at 298.15 K (cal/mol K): 34.547
Atomization energy at 0 K (kcal/mol): -1869.0412040811
Atomization energy at 298.15 K (kcal/mol): -1880.2566724381
Atomization enthalpy at 298.15 K (kcal/mol): -1890.925580456
Atomization free energy at 298.15 K (kcal/mol): -1741.144829737