Molecule SMILES: CC1C2CC1C2(O)C#C
Rotational constants A, B, C (GHz): 3.68437, 1.2434, 1.05245
Dipole moment mu (Debye): 0.994
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1180.12
Zero-point vibrational energy (Hartree): 0.157586
Internal energy at 0 K (Hartree): -385.800002
Internal energy at 298.15 K (Hartree): -385.791263
Enthalpy at 298.15 K (Hartree): -385.790319
Free energy at 298.15 K (Hartree): -385.832687
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -1856.4960441531
Atomization energy at 298.15 K (kcal/mol): -1867.8997652101
Atomization enthalpy at 298.15 K (kcal/mol): -1878.568673228
Atomization free energy at 298.15 K (kcal/mol): -1727.7512776411