Molecule SMILES: CC(C)C12CC1(C)CC2
Rotational constants A, B, C (GHz): 2.37231, 1.23769, 1.15673
Dipole moment mu (Debye): 0.3029
Isotropic polarizability alpha (Bohr^3): 93.04
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1299.4936
Zero-point vibrational energy (Hartree): 0.227827
Internal energy at 0 K (Hartree): -352.346577
Internal energy at 298.15 K (Hartree): -352.336412
Enthalpy at 298.15 K (Hartree): -352.335468
Free energy at 298.15 K (Hartree): -352.381112
Heat capacity at 298.15 K (cal/mol K): 39.269
Atomization energy at 0 K (kcal/mol): -2335.1247688491
Atomization energy at 298.15 K (kcal/mol): -2350.9656060451
Atomization enthalpy at 298.15 K (kcal/mol): -2365.192490093
Atomization free energy at 298.15 K (kcal/mol): -2167.684032343