Molecule SMILES: CC1(CC11CCC1)C#C
Rotational constants A, B, C (GHz): 2.62173, 1.30858, 1.06304
Dipole moment mu (Debye): 0.8577
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1234.9212
Zero-point vibrational energy (Hartree): 0.180646
Internal energy at 0 K (Hartree): -349.903796
Internal energy at 298.15 K (Hartree): -349.894311
Enthalpy at 298.15 K (Hartree): -349.893366
Free energy at 298.15 K (Hartree): -349.937902
Heat capacity at 298.15 K (cal/mol K): 36.341
Atomization energy at 0 K (kcal/mol): -2057.960946148
Atomization energy at 298.15 K (kcal/mol): -2070.6742784881
Atomization enthalpy at 298.15 K (kcal/mol): -2082.528551007
Atomization free energy at 298.15 K (kcal/mol): -1916.9929318251