Molecule SMILES: CC1OC2C(OC12)C#C
Rotational constants A, B, C (GHz): 4.60603, 1.08463, 1.00056
Dipole moment mu (Debye): 1.1763
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1205.3208
Zero-point vibrational energy (Hartree): 0.134223
Internal energy at 0 K (Hartree): -421.747221
Internal energy at 298.15 K (Hartree): -421.73897
Enthalpy at 298.15 K (Hartree): -421.738026
Free energy at 298.15 K (Hartree): -421.780177
Heat capacity at 298.15 K (cal/mol K): 31.128
Atomization energy at 0 K (kcal/mol): -1687.0422587751
Atomization energy at 298.15 K (kcal/mol): -1696.974471227
Atomization enthalpy at 298.15 K (kcal/mol): -1706.457387235
Atomization free energy at 298.15 K (kcal/mol): -1571.5824853021