Molecule SMILES: CC1OCC11CCCO1
Rotational constants A, B, C (GHz): 2.7963, 1.35613, 1.16366
Dipole moment mu (Debye): 2.6498
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1161.5344
Zero-point vibrational energy (Hartree): 0.182905
Internal energy at 0 K (Hartree): -424.220993
Internal energy at 298.15 K (Hartree): -424.212331
Enthalpy at 298.15 K (Hartree): -424.211387
Free energy at 298.15 K (Hartree): -424.254863
Heat capacity at 298.15 K (cal/mol K): 32.765
Atomization energy at 0 K (kcal/mol): -1983.6532128951
Atomization energy at 298.15 K (kcal/mol): -1996.8817301241
Atomization enthalpy at 298.15 K (kcal/mol): -2008.736630152
Atomization free energy at 298.15 K (kcal/mol): -1842.0250591041