Molecule SMILES: OC1C2CC3C2CC13O
Rotational constants A, B, C (GHz): 2.31302, 2.13914, 1.55818
Dipole moment mu (Debye): 2.4036
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 925.0692
Zero-point vibrational energy (Hartree): 0.160893
Internal energy at 0 K (Hartree): -422.990515
Internal energy at 298.15 K (Hartree): -422.983208
Enthalpy at 298.15 K (Hartree): -422.982264
Free energy at 298.15 K (Hartree): -423.021609
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1839.3688135071
Atomization energy at 298.15 K (kcal/mol): -1851.670499943
Atomization enthalpy at 298.15 K (kcal/mol): -1862.339407961
Atomization free energy at 298.15 K (kcal/mol): -1709.3696565041