Molecule SMILES: CC1CC2(C)CCC12
Rotational constants A, B, C (GHz): 3.1991, 1.81442, 1.44264
Dipole moment mu (Debye): 0.1566
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 994.0922
Zero-point vibrational energy (Hartree): 0.200588
Internal energy at 0 K (Hartree): -313.056139
Internal energy at 298.15 K (Hartree): -313.047857
Enthalpy at 298.15 K (Hartree): -313.046913
Free energy at 298.15 K (Hartree): -313.08837
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -2057.062980769
Atomization energy at 298.15 K (kcal/mol): -2071.4191316711
Atomization enthalpy at 298.15 K (kcal/mol): -2083.867655213
Atomization free energy at 298.15 K (kcal/mol): -1910.674543704