Molecule SMILES: OC(C#C)C1OCC1O
Rotational constants A, B, C (GHz): 3.15089, 1.18599, 1.03354
Dipole moment mu (Debye): 1.1757
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1177.0532
Zero-point vibrational energy (Hartree): 0.134587
Internal energy at 0 K (Hartree): -458.896578
Internal energy at 298.15 K (Hartree): -458.887824
Enthalpy at 298.15 K (Hartree): -458.886879
Free energy at 298.15 K (Hartree): -458.930198
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1644.0892677251
Atomization energy at 298.15 K (kcal/mol): -1653.705215641
Atomization enthalpy at 298.15 K (kcal/mol): -1663.18750414
Atomization free energy at 298.15 K (kcal/mol): -1528.7901365561