Molecule SMILES: CC12CC1C(C2)C#C
Rotational constants A, B, C (GHz): 4.25936, 1.4104, 1.29162
Dipole moment mu (Debye): 0.8585
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1016.7473
Zero-point vibrational energy (Hartree): 0.152766
Internal energy at 0 K (Hartree): -310.611789
Internal energy at 298.15 K (Hartree): -310.603874
Enthalpy at 298.15 K (Hartree): -310.60293
Free energy at 298.15 K (Hartree): -310.643681
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1778.914596447
Atomization energy at 298.15 K (kcal/mol): -1789.9468321761
Atomization enthalpy at 298.15 K (kcal/mol): -1800.023371698
Atomization free energy at 298.15 K (kcal/mol): -1659.0553573751