Molecule SMILES: CC1CC(=CC1=O)C#C
Rotational constants A, B, C (GHz): 3.53229, 1.0734, 0.85919
Dipole moment mu (Debye): 3.496
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1316.5517
Zero-point vibrational energy (Hartree): 0.134901
Internal energy at 0 K (Hartree): -384.706864
Internal energy at 298.15 K (Hartree): -384.698189
Enthalpy at 298.15 K (Hartree): -384.697245
Free energy at 298.15 K (Hartree): -384.740531
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1798.3937308251
Atomization energy at 298.15 K (kcal/mol): -1808.0605069701
Atomization enthalpy at 298.15 K (kcal/mol): -1817.543422978
Atomization free energy at 298.15 K (kcal/mol): -1683.636139923