Molecule SMILES: CC1=CC(=O)C(C1)C#C
Rotational constants A, B, C (GHz): 2.775, 1.25358, 0.92665
Dipole moment mu (Debye): 4.275
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1260.7509
Zero-point vibrational energy (Hartree): 0.134309
Internal energy at 0 K (Hartree): -384.701861
Internal energy at 298.15 K (Hartree): -384.693018
Enthalpy at 298.15 K (Hartree): -384.692074
Free energy at 298.15 K (Hartree): -384.735885
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1795.2543032981
Atomization energy at 298.15 K (kcal/mol): -1804.815657931
Atomization enthalpy at 298.15 K (kcal/mol): -1814.298573939
Atomization free energy at 298.15 K (kcal/mol): -1680.720733109