Molecule SMILES: OC12CC(C=C1)C2C#C
Rotational constants A, B, C (GHz): 2.52181, 1.64807, 1.37323
Dipole moment mu (Debye): 1.7473
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1000.9724
Zero-point vibrational energy (Hartree): 0.134851
Internal energy at 0 K (Hartree): -384.616448
Internal energy at 298.15 K (Hartree): -384.608517
Enthalpy at 298.15 K (Hartree): -384.607573
Free energy at 298.15 K (Hartree): -384.648416
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1741.656877081
Atomization energy at 298.15 K (kcal/mol): -1751.790519922
Atomization enthalpy at 298.15 K (kcal/mol): -1761.27343593
Atomization free energy at 298.15 K (kcal/mol): -1625.8331483881