Molecule SMILES: O=CC1CCC11COC1
Rotational constants A, B, C (GHz): 2.4491, 1.3464, 1.03486
Dipole moment mu (Debye): 3.1729
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1191.9802
Zero-point vibrational energy (Hartree): 0.158332
Internal energy at 0 K (Hartree): -422.995705
Internal energy at 298.15 K (Hartree): -422.987015
Enthalpy at 298.15 K (Hartree): -422.986071
Free energy at 298.15 K (Hartree): -423.030386
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1842.6255852171
Atomization energy at 298.15 K (kcal/mol): -1854.0594267061
Atomization enthalpy at 298.15 K (kcal/mol): -1864.728334724
Atomization free energy at 298.15 K (kcal/mol): -1714.8773029971