Molecule SMILES: OC1CCC2CC2C1
Rotational constants A, B, C (GHz): 3.61215, 1.72427, 1.34266
Dipole moment mu (Debye): 1.4675
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 964.8642
Zero-point vibrational energy (Hartree): 0.179613
Internal energy at 0 K (Hartree): -349.00749
Internal energy at 298.15 K (Hartree): -349.000072
Enthalpy at 298.15 K (Hartree): -348.999128
Free energy at 298.15 K (Hartree): -349.038804
Heat capacity at 298.15 K (cal/mol K): 29.851
Atomization energy at 0 K (kcal/mol): -1890.2020625791
Atomization energy at 298.15 K (kcal/mol): -1903.3226482601
Atomization enthalpy at 298.15 K (kcal/mol): -1914.585179792
Atomization free energy at 298.15 K (kcal/mol): -1756.3531378611