Molecule SMILES: OC1CC2CC12
Rotational constants A, B, C (GHz): 6.44379, 3.58724, 2.94944
Dipole moment mu (Debye): 1.4055
Isotropic polarizability alpha (Bohr^3): 52.75
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 499.0357
Zero-point vibrational energy (Hartree): 0.12054
Internal energy at 0 K (Hartree): -270.396464
Internal energy at 298.15 K (Hartree): -270.390923
Enthalpy at 298.15 K (Hartree): -270.389979
Free energy at 298.15 K (Hartree): -270.425102
Heat capacity at 298.15 K (cal/mol K): 21.241
Atomization energy at 0 K (kcal/mol): -1315.159090069
Atomization energy at 298.15 K (kcal/mol): -1324.124938661
Atomization enthalpy at 298.15 K (kcal/mol): -1331.830749181
Atomization free energy at 298.15 K (kcal/mol): -1224.627111621