Molecule SMILES: CC1C2C3C2C2C3CC12
Rotational constants A, B, C (GHz): 2.76248, 1.97465, 1.5833
Dipole moment mu (Debye): 0.2316
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 947.3959
Zero-point vibrational energy (Hartree): 0.185844
Internal energy at 0 K (Hartree): -349.920936
Internal energy at 298.15 K (Hartree): -349.914144
Enthalpy at 298.15 K (Hartree): -349.9132
Free energy at 298.15 K (Hartree): -349.951633
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -2068.716450408
Atomization energy at 298.15 K (kcal/mol): -2083.1196644851
Atomization enthalpy at 298.15 K (kcal/mol): -2094.974564513
Atomization free energy at 298.15 K (kcal/mol): -1925.6092579041