Molecule SMILES: CCC1CC11CCC=C1
Rotational constants A, B, C (GHz): 3.93829, 0.92955, 0.85734
Dipole moment mu (Debye): 0.2053
Isotropic polarizability alpha (Bohr^3): 93.52
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1478.6728
Zero-point vibrational energy (Hartree): 0.20637
Internal energy at 0 K (Hartree): -351.163882
Internal energy at 298.15 K (Hartree): -351.154663
Enthalpy at 298.15 K (Hartree): -351.153719
Free energy at 298.15 K (Hartree): -351.198216
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -2220.824632008
Atomization energy at 298.15 K (kcal/mol): -2235.4819872301
Atomization enthalpy at 298.15 K (kcal/mol): -2248.522879268
Atomization free energy at 298.15 K (kcal/mol): -2066.6287279651