Molecule SMILES: C1C2C3CC1CC=CC23
Rotational constants A, B, C (GHz): 2.41114, 2.07226, 1.59977
Dipole moment mu (Debye): 0.5007
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 953.1754
Zero-point vibrational energy (Hartree): 0.187848
Internal energy at 0 K (Hartree): -349.97571
Internal energy at 298.15 K (Hartree): -349.968997
Enthalpy at 298.15 K (Hartree): -349.968053
Free energy at 298.15 K (Hartree): -350.006333
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -2103.087628374
Atomization energy at 298.15 K (kcal/mol): -2117.5404156621
Atomization enthalpy at 298.15 K (kcal/mol): -2129.39531569
Atomization free energy at 298.15 K (kcal/mol): -1959.934000204