Molecule SMILES: O=C1CCC11CC2CC12
Rotational constants A, B, C (GHz): 2.90665, 1.5008, 1.24734
Dipole moment mu (Debye): 2.7589
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1068.7612
Zero-point vibrational energy (Hartree): 0.159283
Internal energy at 0 K (Hartree): -385.868312
Internal energy at 298.15 K (Hartree): -385.860401
Enthalpy at 298.15 K (Hartree): -385.859457
Free energy at 298.15 K (Hartree): -385.901177
Heat capacity at 298.15 K (cal/mol K): 30.777
Atomization energy at 0 K (kcal/mol): -1899.3611839431
Atomization energy at 298.15 K (kcal/mol): -1911.2844824521
Atomization enthalpy at 298.15 K (kcal/mol): -1921.95339047
Atomization free energy at 298.15 K (kcal/mol): -1770.729369051