Molecule SMILES: CC1(C)C(O)C1(O)C#C
Rotational constants A, B, C (GHz): 2.11668, 1.46119, 1.18175
Dipole moment mu (Debye): 1.5972
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1156.1424
Zero-point vibrational energy (Hartree): 0.154732
Internal energy at 0 K (Hartree): -422.973864
Internal energy at 298.15 K (Hartree): -422.96349
Enthalpy at 298.15 K (Hartree): -422.962546
Free energy at 298.15 K (Hartree): -423.008238
Heat capacity at 298.15 K (cal/mol K): 38.924
Atomization energy at 0 K (kcal/mol): -1828.9201611481
Atomization energy at 298.15 K (kcal/mol): -1839.297277481
Atomization enthalpy at 298.15 K (kcal/mol): -1849.966185499
Atomization free energy at 298.15 K (kcal/mol): -1700.979233665