Molecule SMILES: OC1CC(O)C1(O)C#C
Rotational constants A, B, C (GHz): 1.90154, 1.65393, 1.16439
Dipole moment mu (Debye): 1.7997
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1108.9122
Zero-point vibrational energy (Hartree): 0.132891
Internal energy at 0 K (Hartree): -458.907916
Internal energy at 298.15 K (Hartree): -458.898485
Enthalpy at 298.15 K (Hartree): -458.897541
Free energy at 298.15 K (Hartree): -458.94172
Heat capacity at 298.15 K (cal/mol K): 35.65
Atomization energy at 0 K (kcal/mol): -1651.2039647671
Atomization energy at 298.15 K (kcal/mol): -1660.39508909
Atomization enthalpy at 298.15 K (kcal/mol): -1669.8780050981
Atomization free energy at 298.15 K (kcal/mol): -1536.020295254