Molecule SMILES: C#CC12OC3COC1C23
Rotational constants A, B, C (GHz): 4.3423, 1.3625, 1.24103
Dipole moment mu (Debye): 2.2361
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 999.5353
Zero-point vibrational energy (Hartree): 0.112232
Internal energy at 0 K (Hartree): -420.537095
Internal energy at 298.15 K (Hartree): -420.53017
Enthalpy at 298.15 K (Hartree): -420.529225
Free energy at 298.15 K (Hartree): -420.568291
Heat capacity at 298.15 K (cal/mol K): 27.629
Atomization energy at 0 K (kcal/mol): -1555.5289225551
Atomization energy at 298.15 K (kcal/mol): -1564.516106453
Atomization enthalpy at 298.15 K (kcal/mol): -1572.812402942
Atomization free energy at 298.15 K (kcal/mol): -1452.335695014