Molecule SMILES: C#CC1=CCOC(=O)C1
Rotational constants A, B, C (GHz): 3.38743, 1.16109, 0.87392
Dipole moment mu (Debye): 3.9931
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1241.4978
Zero-point vibrational energy (Hartree): 0.111726
Internal energy at 0 K (Hartree): -420.637535
Internal energy at 298.15 K (Hartree): -420.629246
Enthalpy at 298.15 K (Hartree): -420.628302
Free energy at 298.15 K (Hartree): -420.671866
Heat capacity at 298.15 K (cal/mol K): 29.911
Atomization energy at 0 K (kcal/mol): -1618.5559265151
Atomization energy at 298.15 K (kcal/mol): -1626.6871881371
Atomization enthalpy at 298.15 K (kcal/mol): -1634.984112135
Atomization free energy at 298.15 K (kcal/mol): -1517.3299396891