Molecule SMILES: O=CC1CCC2CC12
Rotational constants A, B, C (GHz): 4.17912, 1.52648, 1.27946
Dipole moment mu (Debye): 3.0159
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 973.2623
Zero-point vibrational energy (Hartree): 0.155354
Internal energy at 0 K (Hartree): -347.817171
Internal energy at 298.15 K (Hartree): -347.810011
Enthalpy at 298.15 K (Hartree): -347.809067
Free energy at 298.15 K (Hartree): -347.848858
Heat capacity at 298.15 K (cal/mol K): 27.528
Atomization energy at 0 K (kcal/mol): -1771.117797122
Atomization energy at 298.15 K (kcal/mol): -1782.623174637
Atomization enthalpy at 298.15 K (kcal/mol): -1792.699714159
Atomization free energy at 298.15 K (kcal/mol): -1650.873895033