Molecule SMILES: OC12CC1CC=C2C#C
Rotational constants A, B, C (GHz): 2.73401, 1.52421, 1.13188
Dipole moment mu (Debye): 1.0641
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1091.1572
Zero-point vibrational energy (Hartree): 0.134828
Internal energy at 0 K (Hartree): -384.655305
Internal energy at 298.15 K (Hartree): -384.647056
Enthalpy at 298.15 K (Hartree): -384.646112
Free energy at 298.15 K (Hartree): -384.687691
Heat capacity at 298.15 K (cal/mol K): 32.433
Atomization energy at 0 K (kcal/mol): -1766.039994294
Atomization energy at 298.15 K (kcal/mol): -1775.974089273
Atomization enthalpy at 298.15 K (kcal/mol): -1785.457005281
Atomization free energy at 298.15 K (kcal/mol): -1650.478564363