Molecule SMILES: CCC12CC1(C)C1CC21
Rotational constants A, B, C (GHz): 2.37299, 1.45488, 1.16963
Dipole moment mu (Debye): 0.0794
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1211.859
Zero-point vibrational energy (Hartree): 0.205514
Internal energy at 0 K (Hartree): -351.124857
Internal energy at 298.15 K (Hartree): -351.115682
Enthalpy at 298.15 K (Hartree): -351.114737
Free energy at 298.15 K (Hartree): -351.158449
Heat capacity at 298.15 K (cal/mol K): 35.943
Atomization energy at 0 K (kcal/mol): -2196.3360932831
Atomization energy at 298.15 K (kcal/mol): -2211.0210589011
Atomization enthalpy at 298.15 K (kcal/mol): -2224.06132343
Atomization free energy at 298.15 K (kcal/mol): -2041.6745775621