Molecule SMILES: CC#CC1(C)CC1CO
Rotational constants A, B, C (GHz): 2.04214, 1.0072, 0.74789
Dipole moment mu (Debye): 1.4605
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1603.1367
Zero-point vibrational energy (Hartree): 0.179446
Internal energy at 0 K (Hartree): -387.054261
Internal energy at 298.15 K (Hartree): -387.043188
Enthalpy at 298.15 K (Hartree): -387.042244
Free energy at 298.15 K (Hartree): -387.091714
Heat capacity at 298.15 K (cal/mol K): 38.84
Atomization energy at 0 K (kcal/mol): -2015.7032350701
Atomization energy at 298.15 K (kcal/mol): -2027.4194556091
Atomization enthalpy at 298.15 K (kcal/mol): -2039.274355637
Atomization free energy at 298.15 K (kcal/mol): -1876.5794696981