Molecule SMILES: CC12CC1CC2C#C
Rotational constants A, B, C (GHz): 3.17473, 1.76739, 1.47438
Dipole moment mu (Debye): 0.8847
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 938.6184
Zero-point vibrational energy (Hartree): 0.152797
Internal energy at 0 K (Hartree): -310.612622
Internal energy at 298.15 K (Hartree): -310.604669
Enthalpy at 298.15 K (Hartree): -310.603724
Free energy at 298.15 K (Hartree): -310.644511
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1779.437311444
Atomization energy at 298.15 K (kcal/mol): -1790.4457018311
Atomization enthalpy at 298.15 K (kcal/mol): -1800.521613844
Atomization free energy at 298.15 K (kcal/mol): -1659.5761898451