Molecule SMILES: CC12C3CC3C3C1CC23
Rotational constants A, B, C (GHz): 2.8025, 1.95319, 1.45496
Dipole moment mu (Debye): 0.2298
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.1007
HOMO-LUMO gap (Hartree): 0.3482
Electronic spatial extent r2 (Bohr^2): 977.1947
Zero-point vibrational energy (Hartree): 0.18498
Internal energy at 0 K (Hartree): -349.900203
Internal energy at 298.15 K (Hartree): -349.893219
Enthalpy at 298.15 K (Hartree): -349.892275
Free energy at 298.15 K (Hartree): -349.930925
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -2055.706306311
Atomization energy at 298.15 K (kcal/mol): -2069.9890386601
Atomization enthalpy at 298.15 K (kcal/mol): -2081.843938688
Atomization free energy at 298.15 K (kcal/mol): -1912.6148015321