Molecule SMILES: CCC1(CC1)C1CC1C
Rotational constants A, B, C (GHz): 2.37569, 1.13336, 1.05071
Dipole moment mu (Debye): 0.1258
Isotropic polarizability alpha (Bohr^3): 92.32
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1372.5938
Zero-point vibrational energy (Hartree): 0.228305
Internal energy at 0 K (Hartree): -352.33141
Internal energy at 298.15 K (Hartree): -352.321218
Enthalpy at 298.15 K (Hartree): -352.320274
Free energy at 298.15 K (Hartree): -352.366692
Heat capacity at 298.15 K (cal/mol K): 39.18
Atomization energy at 0 K (kcal/mol): -2325.607339846
Atomization energy at 298.15 K (kcal/mol): -2341.4312342991
Atomization enthalpy at 298.15 K (kcal/mol): -2355.658118347
Atomization free energy at 298.15 K (kcal/mol): -2158.6353525631