Molecule SMILES: CC#CC1C2CC(O)C12
Rotational constants A, B, C (GHz): 2.77778, 1.15907, 0.98377
Dipole moment mu (Debye): 1.7154
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1290.5485
Zero-point vibrational energy (Hartree): 0.158602
Internal energy at 0 K (Hartree): -385.837657
Internal energy at 298.15 K (Hartree): -385.828534
Enthalpy at 298.15 K (Hartree): -385.82759
Free energy at 298.15 K (Hartree): -385.872685
Heat capacity at 298.15 K (cal/mol K): 33.67
Atomization energy at 0 K (kcal/mol): -1880.124895548
Atomization energy at 298.15 K (kcal/mol): -1891.2876531491
Atomization enthalpy at 298.15 K (kcal/mol): -1901.956561167
Atomization free energy at 298.15 K (kcal/mol): -1752.8503826231