Molecule SMILES: CC#CC12CC1(C)CO2
Rotational constants A, B, C (GHz): 3.04952, 0.98373, 0.87584
Dipole moment mu (Debye): 2.0194
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1435.224
Zero-point vibrational energy (Hartree): 0.15673
Internal energy at 0 K (Hartree): -385.831113
Internal energy at 298.15 K (Hartree): -385.821439
Enthalpy at 298.15 K (Hartree): -385.820494
Free energy at 298.15 K (Hartree): -385.867134
Heat capacity at 298.15 K (cal/mol K): 34.665
Atomization energy at 0 K (kcal/mol): -1876.0184766521
Atomization energy at 298.15 K (kcal/mol): -1886.8354767941
Atomization enthalpy at 298.15 K (kcal/mol): -1897.503757303
Atomization free energy at 298.15 K (kcal/mol): -1749.3670801641