Molecule SMILES: CC12CC(C=C1)C2C#C
Rotational constants A, B, C (GHz): 2.44939, 1.64029, 1.35367
Dipole moment mu (Debye): 0.6663
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1048.0688
Zero-point vibrational energy (Hartree): 0.158577
Internal energy at 0 K (Hartree): -348.691957
Internal energy at 298.15 K (Hartree): -348.683806
Enthalpy at 298.15 K (Hartree): -348.682862
Free energy at 298.15 K (Hartree): -348.724095
Heat capacity at 298.15 K (cal/mol K): 32.968
Atomization energy at 0 K (kcal/mol): -1925.372687011
Atomization energy at 298.15 K (kcal/mol): -1937.1460108691
Atomization enthalpy at 298.15 K (kcal/mol): -1947.814918887
Atomization free energy at 298.15 K (kcal/mol): -1796.540696748