Molecule SMILES: C1CC=CCC=C1
Rotational constants A, B, C (GHz): 3.36984, 3.2805, 1.77597
Dipole moment mu (Debye): 0.0455
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 736.4051
Zero-point vibrational energy (Hartree): 0.150639
Internal energy at 0 K (Hartree): -272.591906
Internal energy at 298.15 K (Hartree): -272.585348
Enthalpy at 298.15 K (Hartree): -272.584404
Free energy at 298.15 K (Hartree): -272.622713
Heat capacity at 298.15 K (cal/mol K): 24.94
Atomization energy at 0 K (kcal/mol): -1670.285885948
Atomization energy at 298.15 K (kcal/mol): -1681.2804711371
Atomization enthalpy at 298.15 K (kcal/mol): -1690.764642163
Atomization free energy at 298.15 K (kcal/mol): -1558.872918016