Molecule SMILES: CC1COC2OCCC12
Rotational constants A, B, C (GHz): 2.51103, 1.68575, 1.2429
Dipole moment mu (Debye): 2.8869
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1079.8864
Zero-point vibrational energy (Hartree): 0.185694
Internal energy at 0 K (Hartree): -424.249776
Internal energy at 298.15 K (Hartree): -424.241866
Enthalpy at 298.15 K (Hartree): -424.240922
Free energy at 298.15 K (Hartree): -424.283013
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -2001.7148044421
Atomization energy at 298.15 K (kcal/mol): -2015.415208439
Atomization enthalpy at 298.15 K (kcal/mol): -2027.270108467
Atomization free energy at 298.15 K (kcal/mol): -1859.689437454