Molecule SMILES: CC#CC1(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.13423, 1.15288, 0.98541
Dipole moment mu (Debye): 2.1419
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1347.709
Zero-point vibrational energy (Hartree): 0.155764
Internal energy at 0 K (Hartree): -422.984051
Internal energy at 298.15 K (Hartree): -422.973505
Enthalpy at 298.15 K (Hartree): -422.972561
Free energy at 298.15 K (Hartree): -423.020326
Heat capacity at 298.15 K (cal/mol K): 37.621
Atomization energy at 0 K (kcal/mol): -1835.3125953311
Atomization energy at 298.15 K (kcal/mol): -1845.5817801161
Atomization enthalpy at 298.15 K (kcal/mol): -1856.250688134
Atomization free energy at 298.15 K (kcal/mol): -1708.5645624571