Molecule SMILES: C1C2CCCOCC12
Rotational constants A, B, C (GHz): 3.1426, 2.07737, 1.41391
Dipole moment mu (Debye): 1.2302
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 925.7591
Zero-point vibrational energy (Hartree): 0.180173
Internal energy at 0 K (Hartree): -348.997126
Internal energy at 298.15 K (Hartree): -348.990106
Enthalpy at 298.15 K (Hartree): -348.989162
Free energy at 298.15 K (Hartree): -349.027958
Heat capacity at 298.15 K (cal/mol K): 28.541
Atomization energy at 0 K (kcal/mol): -1883.698559303
Atomization energy at 298.15 K (kcal/mol): -1897.0688935661
Atomization enthalpy at 298.15 K (kcal/mol): -1908.331425098
Atomization free energy at 298.15 K (kcal/mol): -1749.5471752471