Molecule SMILES: CC1C2C1C(=O)C2C#C
Rotational constants A, B, C (GHz): 2.87692, 1.28861, 1.07566
Dipole moment mu (Debye): 3.3537
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1165.3978
Zero-point vibrational energy (Hartree): 0.13401
Internal energy at 0 K (Hartree): -384.644918
Internal energy at 298.15 K (Hartree): -384.636319
Enthalpy at 298.15 K (Hartree): -384.635375
Free energy at 298.15 K (Hartree): -384.67817
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1759.5220583111
Atomization energy at 298.15 K (kcal/mol): -1769.2365251401
Atomization enthalpy at 298.15 K (kcal/mol): -1778.719441148
Atomization free energy at 298.15 K (kcal/mol): -1644.5040511741