Molecule SMILES: CCC1CCC=C1CC
Rotational constants A, B, C (GHz): 1.75974, 1.42484, 0.86454
Dipole moment mu (Debye): 0.212
Isotropic polarizability alpha (Bohr^3): 95.63
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1471.1327
Zero-point vibrational energy (Hartree): 0.22941
Internal energy at 0 K (Hartree): -352.385205
Internal energy at 298.15 K (Hartree): -352.375071
Enthalpy at 298.15 K (Hartree): -352.374127
Free energy at 298.15 K (Hartree): -352.420289
Heat capacity at 298.15 K (cal/mol K): 38.164
Atomization energy at 0 K (kcal/mol): -2359.364186501
Atomization energy at 298.15 K (kcal/mol): -2375.2244764761
Atomization enthalpy at 298.15 K (kcal/mol): -2389.451360524
Atomization free energy at 298.15 K (kcal/mol): -2192.2679524361