Molecule SMILES: O=C1CCCC2CC12
Rotational constants A, B, C (GHz): 2.9733, 2.22181, 1.48112
Dipole moment mu (Debye): 3.3508
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 879.3462
Zero-point vibrational energy (Hartree): 0.156283
Internal energy at 0 K (Hartree): -347.831365
Internal energy at 298.15 K (Hartree): -347.824452
Enthalpy at 298.15 K (Hartree): -347.823508
Free energy at 298.15 K (Hartree): -347.862408
Heat capacity at 298.15 K (cal/mol K): 27.331
Atomization energy at 0 K (kcal/mol): -1780.024659868
Atomization energy at 298.15 K (kcal/mol): -1791.6850321061
Atomization enthalpy at 298.15 K (kcal/mol): -1801.761571628
Atomization free energy at 298.15 K (kcal/mol): -1659.376641983