Molecule SMILES: C#CC1=CCCC12CC2
Rotational constants A, B, C (GHz): 2.34429, 1.65917, 1.07205
Dipole moment mu (Debye): 0.647
Isotropic polarizability alpha (Bohr^3): 91.23
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1150.9614
Zero-point vibrational energy (Hartree): 0.159131
Internal energy at 0 K (Hartree): -348.730655
Internal energy at 298.15 K (Hartree): -348.722238
Enthalpy at 298.15 K (Hartree): -348.721294
Free energy at 298.15 K (Hartree): -348.763632
Heat capacity at 298.15 K (cal/mol K): 32.939
Atomization energy at 0 K (kcal/mol): -1949.6560302931
Atomization energy at 298.15 K (kcal/mol): -1961.2624367571
Atomization enthalpy at 298.15 K (kcal/mol): -1971.931344775
Atomization free energy at 298.15 K (kcal/mol): -1821.350520081