Molecule SMILES: CC12CC1(C)C(O2)C#C
Rotational constants A, B, C (GHz): 2.79239, 1.32195, 1.09222
Dipole moment mu (Debye): 1.9468
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1187.0425
Zero-point vibrational energy (Hartree): 0.155994
Internal energy at 0 K (Hartree): -385.824143
Internal energy at 298.15 K (Hartree): -385.814764
Enthalpy at 298.15 K (Hartree): -385.81382
Free energy at 298.15 K (Hartree): -385.857822
Heat capacity at 298.15 K (cal/mol K): 35.448
Atomization energy at 0 K (kcal/mol): -1871.6447389221
Atomization energy at 298.15 K (kcal/mol): -1882.6468542191
Atomization enthalpy at 298.15 K (kcal/mol): -1893.315762237
Atomization free energy at 298.15 K (kcal/mol): -1743.5237163561