Molecule SMILES: CC1OC2(C#C)C(O)C12
Rotational constants A, B, C (GHz): 3.07595, 1.30509, 1.08931
Dipole moment mu (Debye): 1.694
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1142.1275
Zero-point vibrational energy (Hartree): 0.133607
Internal energy at 0 K (Hartree): -421.745868
Internal energy at 298.15 K (Hartree): -421.737251
Enthalpy at 298.15 K (Hartree): -421.736307
Free energy at 298.15 K (Hartree): -421.778667
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1686.193239098
Atomization energy at 298.15 K (kcal/mol): -1695.8957832561
Atomization enthalpy at 298.15 K (kcal/mol): -1705.378699264
Atomization free energy at 298.15 K (kcal/mol): -1570.634946712