Molecule SMILES: OC12CC1C=C(C2)C#C
Rotational constants A, B, C (GHz): 4.20264, 1.07286, 0.94981
Dipole moment mu (Debye): 1.479
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1233.2914
Zero-point vibrational energy (Hartree): 0.134925
Internal energy at 0 K (Hartree): -384.655541
Internal energy at 298.15 K (Hartree): -384.647361
Enthalpy at 298.15 K (Hartree): -384.646417
Free energy at 298.15 K (Hartree): -384.687873
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1766.1880864181
Atomization energy at 298.15 K (kcal/mol): -1776.1654795181
Atomization enthalpy at 298.15 K (kcal/mol): -1785.648395526
Atomization free energy at 298.15 K (kcal/mol): -1650.592771001