Molecule SMILES: O=C1CC2CC1C2C#C
Rotational constants A, B, C (GHz): 3.9373, 1.18071, 1.09941
Dipole moment mu (Debye): 2.6985
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1123.5808
Zero-point vibrational energy (Hartree): 0.136465
Internal energy at 0 K (Hartree): -384.663317
Internal energy at 298.15 K (Hartree): -384.65584
Enthalpy at 298.15 K (Hartree): -384.654896
Free energy at 298.15 K (Hartree): -384.695155
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1771.0675964021
Atomization energy at 298.15 K (kcal/mol): -1781.486128329
Atomization enthalpy at 298.15 K (kcal/mol): -1790.969044337
Atomization free energy at 298.15 K (kcal/mol): -1655.1622915391