Molecule SMILES: C#CC1CC11CCC=C1
Rotational constants A, B, C (GHz): 3.16173, 1.21307, 1.03258
Dipole moment mu (Debye): 0.7808
Isotropic polarizability alpha (Bohr^3): 89.82
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1212.0002
Zero-point vibrational energy (Hartree): 0.159148
Internal energy at 0 K (Hartree): -348.724224
Internal energy at 298.15 K (Hartree): -348.71582
Enthalpy at 298.15 K (Hartree): -348.714876
Free energy at 298.15 K (Hartree): -348.757443
Heat capacity at 298.15 K (cal/mol K): 32.757
Atomization energy at 0 K (kcal/mol): -1945.620519914
Atomization energy at 298.15 K (kcal/mol): -1957.2350839951
Atomization enthalpy at 298.15 K (kcal/mol): -1967.903992013
Atomization free energy at 298.15 K (kcal/mol): -1817.4668668801