Molecule SMILES: CC1=CC(CC1=O)C#C
Rotational constants A, B, C (GHz): 3.22294, 1.12156, 0.90245
Dipole moment mu (Debye): 2.6595
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1286.9891
Zero-point vibrational energy (Hartree): 0.134331
Internal energy at 0 K (Hartree): -384.701265
Internal energy at 298.15 K (Hartree): -384.692336
Enthalpy at 298.15 K (Hartree): -384.691392
Free energy at 298.15 K (Hartree): -384.735388
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1794.880307934
Atomization energy at 298.15 K (kcal/mol): -1804.3876967931
Atomization enthalpy at 298.15 K (kcal/mol): -1813.870612801
Atomization free energy at 298.15 K (kcal/mol): -1680.4088611361