Molecule SMILES: CC1=C(C)C2CCC2C1
Rotational constants A, B, C (GHz): 2.44643, 1.53368, 1.0895
Dipole moment mu (Debye): 0.169
Isotropic polarizability alpha (Bohr^3): 92.51
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1221.9423
Zero-point vibrational energy (Hartree): 0.206443
Internal energy at 0 K (Hartree): -351.177084
Internal energy at 298.15 K (Hartree): -351.168028
Enthalpy at 298.15 K (Hartree): -351.167084
Free energy at 298.15 K (Hartree): -351.210585
Heat capacity at 298.15 K (cal/mol K): 35.072
Atomization energy at 0 K (kcal/mol): -2229.109005826
Atomization energy at 298.15 K (kcal/mol): -2243.8686450151
Atomization enthalpy at 298.15 K (kcal/mol): -2256.909537053
Atomization free energy at 298.15 K (kcal/mol): -2074.390386786