Molecule SMILES: CCC1CC11CCOC1
Rotational constants A, B, C (GHz): 3.86153, 0.90454, 0.83546
Dipole moment mu (Debye): 1.5629
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1495.805
Zero-point vibrational energy (Hartree): 0.206452
Internal energy at 0 K (Hartree): -388.286791
Internal energy at 298.15 K (Hartree): -388.277479
Enthalpy at 298.15 K (Hartree): -388.276535
Free energy at 298.15 K (Hartree): -388.321664
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -2161.2752829261
Atomization energy at 298.15 K (kcal/mol): -2175.8736523021
Atomization enthalpy at 298.15 K (kcal/mol): -2188.91454434
Atomization free energy at 298.15 K (kcal/mol): -2007.1615825621