Molecule SMILES: CCC12CC(O1)C2C#C
Rotational constants A, B, C (GHz): 2.64677, 1.34692, 1.0651
Dipole moment mu (Debye): 1.8175
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1199.3635
Zero-point vibrational energy (Hartree): 0.156986
Internal energy at 0 K (Hartree): -385.794979
Internal energy at 298.15 K (Hartree): -385.786098
Enthalpy at 298.15 K (Hartree): -385.785154
Free energy at 298.15 K (Hartree): -385.828613
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1853.3440664461
Atomization energy at 298.15 K (kcal/mol): -1864.6586812251
Atomization enthalpy at 298.15 K (kcal/mol): -1875.327589243
Atomization free energy at 298.15 K (kcal/mol): -1725.1948059751