Molecule SMILES: CC1CC2CC2(C)C1
Rotational constants A, B, C (GHz): 3.70421, 1.56537, 1.32074
Dipole moment mu (Debye): 0.2647
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1049.5544
Zero-point vibrational energy (Hartree): 0.201234
Internal energy at 0 K (Hartree): -313.082578
Internal energy at 298.15 K (Hartree): -313.074355
Enthalpy at 298.15 K (Hartree): -313.073411
Free energy at 298.15 K (Hartree): -313.114711
Heat capacity at 298.15 K (cal/mol K): 32.571
Atomization energy at 0 K (kcal/mol): -2073.65369122
Atomization energy at 298.15 K (kcal/mol): -2088.0468651531
Atomization enthalpy at 298.15 K (kcal/mol): -2100.495388695
Atomization free energy at 298.15 K (kcal/mol): -1927.203758273