Molecule SMILES: CC1CC1(C)C
Rotational constants A, B, C (GHz): 4.93979, 2.82688, 2.43235
Dipole moment mu (Debye): 0.0963
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 649.5784
Zero-point vibrational energy (Hartree): 0.16489
Internal energy at 0 K (Hartree): -235.698987
Internal energy at 298.15 K (Hartree): -235.691505
Enthalpy at 298.15 K (Hartree): -235.69056
Free energy at 298.15 K (Hartree): -235.729399
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1640.985608211
Atomization energy at 298.15 K (kcal/mol): -1652.288300319
Atomization enthalpy at 298.15 K (kcal/mol): -1662.36546735
Atomization free energy at 298.15 K (kcal/mol): -1525.080930857