Molecule SMILES: CC12CC1(CC#C)CO2
Rotational constants A, B, C (GHz): 3.51139, 1.04348, 0.94466
Dipole moment mu (Debye): 1.3814
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1301.7677
Zero-point vibrational energy (Hartree): 0.156706
Internal energy at 0 K (Hartree): -385.818812
Internal energy at 298.15 K (Hartree): -385.809621
Enthalpy at 298.15 K (Hartree): -385.808677
Free energy at 298.15 K (Hartree): -385.853043
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -1868.299488443
Atomization energy at 298.15 K (kcal/mol): -1879.4195754321
Atomization enthalpy at 298.15 K (kcal/mol): -1890.08848345
Atomization free energy at 298.15 K (kcal/mol): -1740.5248508451