Molecule SMILES: CC#CC12CC(C)C1O2
Rotational constants A, B, C (GHz): 5.85411, 0.76539, 0.72826
Dipole moment mu (Debye): 1.982
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1629.7648
Zero-point vibrational energy (Hartree): 0.156942
Internal energy at 0 K (Hartree): -385.836318
Internal energy at 298.15 K (Hartree): -385.826782
Enthalpy at 298.15 K (Hartree): -385.825838
Free energy at 298.15 K (Hartree): -385.871838
Heat capacity at 298.15 K (cal/mol K): 34.348
Atomization energy at 0 K (kcal/mol): -1879.2846609971
Atomization energy at 298.15 K (kcal/mol): -1890.1882573811
Atomization enthalpy at 298.15 K (kcal/mol): -1900.857165399
Atomization free energy at 298.15 K (kcal/mol): -1752.3188825001