Molecule SMILES: O=C1CC2CC12CC#C
Rotational constants A, B, C (GHz): 2.96498, 1.25084, 1.01255
Dipole moment mu (Debye): 3.2868
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1190.3472
Zero-point vibrational energy (Hartree): 0.134114
Internal energy at 0 K (Hartree): -384.647299
Internal energy at 298.15 K (Hartree): -384.638742
Enthalpy at 298.15 K (Hartree): -384.637798
Free energy at 298.15 K (Hartree): -384.681178
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1761.01615724
Atomization energy at 298.15 K (kcal/mol): -1770.756979447
Atomization enthalpy at 298.15 K (kcal/mol): -1780.239895455
Atomization free energy at 298.15 K (kcal/mol): -1646.391598246