Molecule SMILES: OC1C2CCC3C2C13O
Rotational constants A, B, C (GHz): 2.43724, 1.82605, 1.4578
Dipole moment mu (Debye): 1.1095
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 975.3498
Zero-point vibrational energy (Hartree): 0.160465
Internal energy at 0 K (Hartree): -423.004882
Internal energy at 298.15 K (Hartree): -422.997063
Enthalpy at 298.15 K (Hartree): -422.996119
Free energy at 298.15 K (Hartree): -423.036586
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1848.3842353101
Atomization energy at 298.15 K (kcal/mol): -1860.3646371381
Atomization enthalpy at 298.15 K (kcal/mol): -1871.033545156
Atomization free energy at 298.15 K (kcal/mol): -1718.767858797