Molecule SMILES: OCC#CC1C(O)C1O
Rotational constants A, B, C (GHz): 3.18052, 0.79273, 0.75074
Dipole moment mu (Debye): 1.813
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1555.3499
Zero-point vibrational energy (Hartree): 0.133596
Internal energy at 0 K (Hartree): -458.897089
Internal energy at 298.15 K (Hartree): -458.887253
Enthalpy at 298.15 K (Hartree): -458.886309
Free energy at 298.15 K (Hartree): -458.933118
Heat capacity at 298.15 K (cal/mol K): 34.902
Atomization energy at 0 K (kcal/mol): -1644.4099248241
Atomization energy at 298.15 K (kcal/mol): -1653.346908002
Atomization enthalpy at 298.15 K (kcal/mol): -1662.82982401
Atomization free energy at 298.15 K (kcal/mol): -1530.622462836