Molecule SMILES: O=C1CC2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.33212, 1.70675, 1.1829
Dipole moment mu (Debye): 3.0473
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1060.9222
Zero-point vibrational energy (Hartree): 0.134707
Internal energy at 0 K (Hartree): -384.646027
Internal energy at 298.15 K (Hartree): -384.637921
Enthalpy at 298.15 K (Hartree): -384.636977
Free energy at 298.15 K (Hartree): -384.679432
Heat capacity at 298.15 K (cal/mol K): 30.941
Atomization energy at 0 K (kcal/mol): -1760.2179657921
Atomization energy at 298.15 K (kcal/mol): -1770.241794558
Atomization enthalpy at 298.15 K (kcal/mol): -1779.724710566
Atomization free energy at 298.15 K (kcal/mol): -1645.2959675321