Molecule SMILES: CC#CC12CC(O)C1O2
Rotational constants A, B, C (GHz): 6.04426, 0.7687, 0.73215
Dipole moment mu (Debye): 2.6212
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1561.9763
Zero-point vibrational energy (Hartree): 0.133737
Internal energy at 0 K (Hartree): -421.762033
Internal energy at 298.15 K (Hartree): -421.752925
Enthalpy at 298.15 K (Hartree): -421.75198
Free energy at 298.15 K (Hartree): -421.797461
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1696.336922083
Atomization energy at 298.15 K (kcal/mol): -1705.7313593221
Atomization enthalpy at 298.15 K (kcal/mol): -1715.213647821
Atomization free energy at 298.15 K (kcal/mol): -1582.4283508581