Molecule SMILES: CC12CC1C=C(C2)C#C
Rotational constants A, B, C (GHz): 4.06391, 1.0721, 0.94663
Dipole moment mu (Debye): 0.9819
Isotropic polarizability alpha (Bohr^3): 92.35
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1283.8806
Zero-point vibrational energy (Hartree): 0.158691
Internal energy at 0 K (Hartree): -348.733493
Internal energy at 298.15 K (Hartree): -348.725041
Enthalpy at 298.15 K (Hartree): -348.724096
Free energy at 298.15 K (Hartree): -348.766083
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -1951.4369008351
Atomization energy at 298.15 K (kcal/mol): -1963.021344484
Atomization enthalpy at 298.15 K (kcal/mol): -1973.689624993
Atomization free energy at 298.15 K (kcal/mol): -1822.88854464