Molecule SMILES: C#CCn1ccoc1=O
Rotational constants A, B, C (GHz): 3.30236, 1.23193, 0.96361
Dipole moment mu (Debye): 4.4112
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1160.1279
Zero-point vibrational energy (Hartree): 0.100409
Internal energy at 0 K (Hartree): -436.694479
Internal energy at 298.15 K (Hartree): -436.686505
Enthalpy at 298.15 K (Hartree): -436.685561
Free energy at 298.15 K (Hartree): -436.728066
Heat capacity at 298.15 K (cal/mol K): 28.94
Atomization energy at 0 K (kcal/mol): -1505.6846276671
Atomization energy at 298.15 K (kcal/mol): -1513.124374371
Atomization enthalpy at 298.15 K (kcal/mol): -1520.828302364
Atomization free energy at 298.15 K (kcal/mol): -1410.369148112