Molecule SMILES: C#CC1CC=CC2CC12
Rotational constants A, B, C (GHz): 3.1549, 1.36066, 1.06124
Dipole moment mu (Debye): 0.5669
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1152.328
Zero-point vibrational energy (Hartree): 0.160472
Internal energy at 0 K (Hartree): -348.722784
Internal energy at 298.15 K (Hartree): -348.714835
Enthalpy at 298.15 K (Hartree): -348.713891
Free energy at 298.15 K (Hartree): -348.75502
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1944.716906954
Atomization energy at 298.15 K (kcal/mol): -1956.6169876301
Atomization enthalpy at 298.15 K (kcal/mol): -1967.285895648
Atomization free energy at 298.15 K (kcal/mol): -1815.9464125731