Molecule SMILES: C#CC1C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.05366, 1.52201, 1.45352
Dipole moment mu (Debye): 0.7515
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 997.2168
Zero-point vibrational energy (Hartree): 0.160714
Internal energy at 0 K (Hartree): -348.681178
Internal energy at 298.15 K (Hartree): -348.673946
Enthalpy at 298.15 K (Hartree): -348.673002
Free energy at 298.15 K (Hartree): -348.712572
Heat capacity at 298.15 K (cal/mol K): 29.946
Atomization energy at 0 K (kcal/mol): -1918.6087675
Atomization energy at 298.15 K (kcal/mol): -1930.9587721291
Atomization enthalpy at 298.15 K (kcal/mol): -1941.627680147
Atomization free energy at 298.15 K (kcal/mol): -1789.3099105411