Molecule SMILES: CC1C2CCC12C#C
Rotational constants A, B, C (GHz): 3.31794, 1.72029, 1.40217
Dipole moment mu (Debye): 0.8925
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 959.4081
Zero-point vibrational energy (Hartree): 0.153228
Internal energy at 0 K (Hartree): -310.61306
Internal energy at 298.15 K (Hartree): -310.605149
Enthalpy at 298.15 K (Hartree): -310.604205
Free energy at 298.15 K (Hartree): -310.644804
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1779.712160386
Atomization energy at 298.15 K (kcal/mol): -1790.746906151
Atomization enthalpy at 298.15 K (kcal/mol): -1800.823445673
Atomization free energy at 298.15 K (kcal/mol): -1659.7600499821