Molecule SMILES: CC1C2CC1(C#C)C2=O
Rotational constants A, B, C (GHz): 1.98114, 1.78448, 1.16148
Dipole moment mu (Debye): 3.0958
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1101.1903
Zero-point vibrational energy (Hartree): 0.134482
Internal energy at 0 K (Hartree): -384.625792
Internal energy at 298.15 K (Hartree): -384.617385
Enthalpy at 298.15 K (Hartree): -384.61644
Free energy at 298.15 K (Hartree): -384.658596
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1747.5203211771
Atomization energy at 298.15 K (kcal/mol): -1757.3552697341
Atomization enthalpy at 298.15 K (kcal/mol): -1766.837558233
Atomization free energy at 298.15 K (kcal/mol): -1632.2211900081