Molecule SMILES: CCCC12CC1(C)CC2
Rotational constants A, B, C (GHz): 3.03636, 0.92055, 0.82201
Dipole moment mu (Debye): 0.2543
Isotropic polarizability alpha (Bohr^3): 94.19
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1580.9373
Zero-point vibrational energy (Hartree): 0.228204
Internal energy at 0 K (Hartree): -352.346477
Internal energy at 298.15 K (Hartree): -352.336288
Enthalpy at 298.15 K (Hartree): -352.335344
Free energy at 298.15 K (Hartree): -352.381677
Heat capacity at 298.15 K (cal/mol K): 38.607
Atomization energy at 0 K (kcal/mol): -2335.062017949
Atomization energy at 298.15 K (kcal/mol): -2350.8877949291
Atomization enthalpy at 298.15 K (kcal/mol): -2365.114678977
Atomization free energy at 298.15 K (kcal/mol): -2168.0385749281