Molecule SMILES: OC1CC23OC4C2CC134
Rotational constants A, B, C (GHz): 3.1182, 1.8136, 1.61943
Dipole moment mu (Debye): 2.3054
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 882.7213
Zero-point vibrational energy (Hartree): 0.135836
Internal energy at 0 K (Hartree): -421.662507
Internal energy at 298.15 K (Hartree): -421.655785
Enthalpy at 298.15 K (Hartree): -421.65484
Free energy at 298.15 K (Hartree): -421.693186
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1633.8834613491
Atomization energy at 298.15 K (kcal/mol): -1644.775135062
Atomization enthalpy at 298.15 K (kcal/mol): -1654.257423561
Atomization free energy at 298.15 K (kcal/mol): -1516.994849883