Molecule SMILES: C#CC1CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.10095, 1.48738, 1.41871
Dipole moment mu (Debye): 0.9409
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1009.7512
Zero-point vibrational energy (Hartree): 0.161159
Internal energy at 0 K (Hartree): -348.701219
Internal energy at 298.15 K (Hartree): -348.693933
Enthalpy at 298.15 K (Hartree): -348.692989
Free energy at 298.15 K (Hartree): -348.732719
Heat capacity at 298.15 K (cal/mol K): 30.108
Atomization energy at 0 K (kcal/mol): -1931.184675369
Atomization energy at 298.15 K (kcal/mol): -1943.5007945121
Atomization enthalpy at 298.15 K (kcal/mol): -1954.16970253
Atomization free energy at 298.15 K (kcal/mol): -1801.952334364