Molecule SMILES: CC1=CC2CCC2CC1
Rotational constants A, B, C (GHz): 3.30112, 1.23957, 0.99602
Dipole moment mu (Debye): 0.2559
Isotropic polarizability alpha (Bohr^3): 92.44
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1285.7436
Zero-point vibrational energy (Hartree): 0.208213
Internal energy at 0 K (Hartree): -351.173832
Internal energy at 298.15 K (Hartree): -351.165464
Enthalpy at 298.15 K (Hartree): -351.164519
Free energy at 298.15 K (Hartree): -351.206466
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -2227.068346558
Atomization energy at 298.15 K (kcal/mol): -2242.2597119391
Atomization enthalpy at 298.15 K (kcal/mol): -2255.299976468
Atomization free energy at 298.15 K (kcal/mol): -2071.805677215