Molecule SMILES: C#CC12CC3CC1C23
Rotational constants A, B, C (GHz): 5.34244, 1.67427, 1.52151
Dipole moment mu (Debye): 0.9814
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 857.8412
Zero-point vibrational energy (Hartree): 0.131068
Internal energy at 0 K (Hartree): -309.385702
Internal energy at 298.15 K (Hartree): -309.379183
Enthalpy at 298.15 K (Hartree): -309.378239
Free energy at 298.15 K (Hartree): -309.415988
Heat capacity at 298.15 K (cal/mol K): 26.59
Atomization energy at 0 K (kcal/mol): -1637.385589078
Atomization energy at 298.15 K (kcal/mol): -1647.5167218831
Atomization enthalpy at 298.15 K (kcal/mol): -1656.407269395
Atomization free energy at 298.15 K (kcal/mol): -1529.8895323241