Molecule SMILES: C1CC=CC=CC#CC1
Rotational constants A, B, C (GHz): 2.57174, 1.57182, 1.04554
Dipole moment mu (Debye): 1.1505
Isotropic polarizability alpha (Bohr^3): 93.38
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1157.2212
Zero-point vibrational energy (Hartree): 0.161512
Internal energy at 0 K (Hartree): -348.731848
Internal energy at 298.15 K (Hartree): -348.723779
Enthalpy at 298.15 K (Hartree): -348.722834
Free energy at 298.15 K (Hartree): -348.764238
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1950.4046485301
Atomization energy at 298.15 K (kcal/mol): -1962.2294281261
Atomization enthalpy at 298.15 K (kcal/mol): -1972.897708635
Atomization free energy at 298.15 K (kcal/mol): -1821.730790535