Molecule SMILES: OC(C#C)C1CCO1
Rotational constants A, B, C (GHz): 3.71615, 1.49266, 1.13152
Dipole moment mu (Debye): 1.2158
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1031.3251
Zero-point vibrational energy (Hartree): 0.12857
Internal energy at 0 K (Hartree): -383.673769
Internal energy at 298.15 K (Hartree): -383.665312
Enthalpy at 298.15 K (Hartree): -383.664368
Free energy at 298.15 K (Hartree): -383.707249
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1544.7985186551
Atomization energy at 298.15 K (kcal/mol): -1553.712284
Atomization enthalpy at 298.15 K (kcal/mol): -1562.602831512
Atomization free energy at 298.15 K (kcal/mol): -1438.794678303