Molecule SMILES: O=C1CC2C(CC12)C#C
Rotational constants A, B, C (GHz): 4.96082, 1.00606, 0.91383
Dipole moment mu (Debye): 2.1924
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1252.724
Zero-point vibrational energy (Hartree): 0.134672
Internal energy at 0 K (Hartree): -384.647303
Internal energy at 298.15 K (Hartree): -384.639183
Enthalpy at 298.15 K (Hartree): -384.638239
Free energy at 298.15 K (Hartree): -384.680607
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1761.0186672761
Atomization energy at 298.15 K (kcal/mol): -1771.033710916
Atomization enthalpy at 298.15 K (kcal/mol): -1780.516626924
Atomization free energy at 298.15 K (kcal/mol): -1646.0332906071