Molecule SMILES: CC1=CC2CCC(C2)C1
Rotational constants A, B, C (GHz): 2.81588, 1.45223, 1.28182
Dipole moment mu (Debye): 0.231
Isotropic polarizability alpha (Bohr^3): 90.43
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1137.3612
Zero-point vibrational energy (Hartree): 0.209511
Internal energy at 0 K (Hartree): -351.196804
Internal energy at 298.15 K (Hartree): -351.188874
Enthalpy at 298.15 K (Hartree): -351.18793
Free energy at 298.15 K (Hartree): -351.228846
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -2241.483483306
Atomization energy at 298.15 K (kcal/mol): -2256.9496976291
Atomization enthalpy at 298.15 K (kcal/mol): -2269.990589667
Atomization free energy at 298.15 K (kcal/mol): -2085.849328635