Molecule SMILES: CC1CC2(C)CC12C#C
Rotational constants A, B, C (GHz): 1.89042, 1.71774, 1.09948
Dipole moment mu (Debye): 0.861
Isotropic polarizability alpha (Bohr^3): 91.12
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1211.2071
Zero-point vibrational energy (Hartree): 0.180452
Internal energy at 0 K (Hartree): -349.910294
Internal energy at 298.15 K (Hartree): -349.900737
Enthalpy at 298.15 K (Hartree): -349.899793
Free energy at 298.15 K (Hartree): -349.943991
Heat capacity at 298.15 K (cal/mol K): 36.946
Atomization energy at 0 K (kcal/mol): -2062.0384996301
Atomization energy at 298.15 K (kcal/mol): -2074.7066513221
Atomization enthalpy at 298.15 K (kcal/mol): -2086.56155135
Atomization free energy at 298.15 K (kcal/mol): -1920.813834126