Molecule SMILES: C#Cc1ccoc1C=O
Rotational constants A, B, C (GHz): 2.31396, 1.59724, 0.94497
Dipole moment mu (Debye): 3.9183
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1137.268
Zero-point vibrational energy (Hartree): 0.088447
Internal energy at 0 K (Hartree): -419.43516
Internal energy at 298.15 K (Hartree): -419.427529
Enthalpy at 298.15 K (Hartree): -419.426585
Free energy at 298.15 K (Hartree): -419.467565
Heat capacity at 298.15 K (cal/mol K): 28.004
Atomization energy at 0 K (kcal/mol): -1491.9064125541
Atomization energy at 298.15 K (kcal/mol): -1498.6734696101
Atomization enthalpy at 298.15 K (kcal/mol): -1505.784401598
Atomization free energy at 298.15 K (kcal/mol): -1402.842805166