Molecule SMILES: OC1C2CCC11COC21
Rotational constants A, B, C (GHz): 2.73511, 1.72227, 1.54897
Dipole moment mu (Debye): 1.2191
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 949.8217
Zero-point vibrational energy (Hartree): 0.161338
Internal energy at 0 K (Hartree): -422.956691
Internal energy at 298.15 K (Hartree): -422.949508
Enthalpy at 298.15 K (Hartree): -422.948564
Free energy at 298.15 K (Hartree): -422.987769
Heat capacity at 298.15 K (cal/mol K): 29.722
Atomization energy at 0 K (kcal/mol): -1818.143949091
Atomization energy at 298.15 K (kcal/mol): -1830.5234466431
Atomization enthalpy at 298.15 K (kcal/mol): -1841.192354661
Atomization free energy at 298.15 K (kcal/mol): -1688.134751944