Molecule SMILES: CCC1CC=CCC1C
Rotational constants A, B, C (GHz): 2.47566, 1.2073, 0.9781
Dipole moment mu (Debye): 0.2464
Isotropic polarizability alpha (Bohr^3): 93.51
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1373.1772
Zero-point vibrational energy (Hartree): 0.230017
Internal energy at 0 K (Hartree): -352.385062
Internal energy at 298.15 K (Hartree): -352.375352
Enthalpy at 298.15 K (Hartree): -352.374407
Free energy at 298.15 K (Hartree): -352.41927
Heat capacity at 298.15 K (cal/mol K): 37.678
Atomization energy at 0 K (kcal/mol): -2359.274452714
Atomization energy at 298.15 K (kcal/mol): -2375.4008065051
Atomization enthalpy at 298.15 K (kcal/mol): -2389.627063044
Atomization free energy at 298.15 K (kcal/mol): -2191.628520765