Molecule SMILES: C#CC1(COCOC1)O
Rotational constants A, B, C (GHz): 2.39939, 1.44342, 1.35213
Dipole moment mu (Debye): 1.2199
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1046.7326
Zero-point vibrational energy (Hartree): 0.135003
Internal energy at 0 K (Hartree): -458.916761
Internal energy at 298.15 K (Hartree): -458.90821
Enthalpy at 298.15 K (Hartree): -458.907265
Free energy at 298.15 K (Hartree): -458.949625
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1656.7542818721
Atomization energy at 298.15 K (kcal/mol): -1666.497614115
Atomization enthalpy at 298.15 K (kcal/mol): -1675.979902614
Atomization free energy at 298.15 K (kcal/mol): -1540.980753899