Molecule SMILES: CC1C2C(C#C)C2C1=O
Rotational constants A, B, C (GHz): 2.14787, 1.50964, 1.41207
Dipole moment mu (Debye): 3.003
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1052.4786
Zero-point vibrational energy (Hartree): 0.134079
Internal energy at 0 K (Hartree): -384.645775
Internal energy at 298.15 K (Hartree): -384.637243
Enthalpy at 298.15 K (Hartree): -384.636299
Free energy at 298.15 K (Hartree): -384.67882
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1760.0598335241
Atomization energy at 298.15 K (kcal/mol): -1769.8163434561
Atomization enthalpy at 298.15 K (kcal/mol): -1779.299259464
Atomization free energy at 298.15 K (kcal/mol): -1644.911932024