Molecule SMILES: OC1CC(O)(C1)C#C
Rotational constants A, B, C (GHz): 4.70429, 1.40336, 1.30595
Dipole moment mu (Debye): 2.2763
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 957.3127
Zero-point vibrational energy (Hartree): 0.128433
Internal energy at 0 K (Hartree): -383.686303
Internal energy at 298.15 K (Hartree): -383.678279
Enthalpy at 298.15 K (Hartree): -383.677335
Free energy at 298.15 K (Hartree): -383.718191
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -1552.6637164611
Atomization energy at 298.15 K (kcal/mol): -1561.849193203
Atomization enthalpy at 298.15 K (kcal/mol): -1570.739740715
Atomization free energy at 298.15 K (kcal/mol): -1445.660881781