Molecule SMILES: CC1C2CC1(CC#C)O2
Rotational constants A, B, C (GHz): 2.64631, 1.34641, 1.07883
Dipole moment mu (Debye): 1.5702
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1175.6115
Zero-point vibrational energy (Hartree): 0.156946
Internal energy at 0 K (Hartree): -385.791842
Internal energy at 298.15 K (Hartree): -385.782967
Enthalpy at 298.15 K (Hartree): -385.782023
Free energy at 298.15 K (Hartree): -385.825614
Heat capacity at 298.15 K (cal/mol K): 33.919
Atomization energy at 0 K (kcal/mol): -1851.375570713
Atomization energy at 298.15 K (kcal/mol): -1862.6939505461
Atomization enthalpy at 298.15 K (kcal/mol): -1873.362858564
Atomization free energy at 298.15 K (kcal/mol): -1723.312906484