Molecule SMILES: OC1C2CC=CC12C#C
Rotational constants A, B, C (GHz): 2.74089, 1.4556, 1.23738
Dipole moment mu (Debye): 1.5737
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1063.2862
Zero-point vibrational energy (Hartree): 0.135304
Internal energy at 0 K (Hartree): -384.648217
Internal energy at 298.15 K (Hartree): -384.640168
Enthalpy at 298.15 K (Hartree): -384.639224
Free energy at 298.15 K (Hartree): -384.680346
Heat capacity at 298.15 K (cal/mol K): 31.973
Atomization energy at 0 K (kcal/mol): -1761.592210502
Atomization energy at 298.15 K (kcal/mol): -1771.651807281
Atomization enthalpy at 298.15 K (kcal/mol): -1781.134723289
Atomization free energy at 298.15 K (kcal/mol): -1645.8695107581