Molecule SMILES: CC12C3CC1C1C3CC21
Rotational constants A, B, C (GHz): 2.5958, 2.1254, 1.68632
Dipole moment mu (Debye): 0.1347
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.1014
HOMO-LUMO gap (Hartree): 0.3532
Electronic spatial extent r2 (Bohr^2): 925.318
Zero-point vibrational energy (Hartree): 0.185524
Internal energy at 0 K (Hartree): -349.918157
Internal energy at 298.15 K (Hartree): -349.911414
Enthalpy at 298.15 K (Hartree): -349.91047
Free energy at 298.15 K (Hartree): -349.948677
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -2066.9726028971
Atomization energy at 298.15 K (kcal/mol): -2081.4065649151
Atomization enthalpy at 298.15 K (kcal/mol): -2093.261464943
Atomization free energy at 298.15 K (kcal/mol): -1923.7543413