Molecule SMILES: CC12CC1CC=C2C#C
Rotational constants A, B, C (GHz): 2.64593, 1.50896, 1.11581
Dipole moment mu (Debye): 0.6885
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1138.6238
Zero-point vibrational energy (Hartree): 0.158592
Internal energy at 0 K (Hartree): -348.732951
Internal energy at 298.15 K (Hartree): -348.724447
Enthalpy at 298.15 K (Hartree): -348.723502
Free energy at 298.15 K (Hartree): -348.765546
Heat capacity at 298.15 K (cal/mol K): 33.562
Atomization energy at 0 K (kcal/mol): -1951.0967909571
Atomization energy at 298.15 K (kcal/mol): -1962.6486041381
Atomization enthalpy at 298.15 K (kcal/mol): -1973.316884647
Atomization free energy at 298.15 K (kcal/mol): -1822.551572307