Molecule SMILES: OC1C2CC=C(C#C)C12
Rotational constants A, B, C (GHz): 2.96771, 1.32544, 1.14986
Dipole moment mu (Debye): 1.3788
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1110.061
Zero-point vibrational energy (Hartree): 0.135431
Internal energy at 0 K (Hartree): -384.652382
Internal energy at 298.15 K (Hartree): -384.644281
Enthalpy at 298.15 K (Hartree): -384.643337
Free energy at 298.15 K (Hartree): -384.684778
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1764.205785487
Atomization energy at 298.15 K (kcal/mol): -1774.232751798
Atomization enthalpy at 298.15 K (kcal/mol): -1783.715667806
Atomization free energy at 298.15 K (kcal/mol): -1648.650630646