Molecule SMILES: CC12CC(C#C)C1CO2
Rotational constants A, B, C (GHz): 3.46767, 1.25049, 1.08598
Dipole moment mu (Debye): 1.6198
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1165.0185
Zero-point vibrational energy (Hartree): 0.157722
Internal energy at 0 K (Hartree): -385.829515
Internal energy at 298.15 K (Hartree): -385.820852
Enthalpy at 298.15 K (Hartree): -385.819907
Free energy at 298.15 K (Hartree): -385.862797
Heat capacity at 298.15 K (cal/mol K): 33.359
Atomization energy at 0 K (kcal/mol): -1875.0157172701
Atomization energy at 298.15 K (kcal/mol): -1886.4671290111
Atomization enthalpy at 298.15 K (kcal/mol): -1897.13540952
Atomization free energy at 298.15 K (kcal/mol): -1746.6455736311