Molecule SMILES: OCC1C2OC2C11CN1
Rotational constants A, B, C (GHz): 2.52424, 1.41776, 1.07325
Dipole moment mu (Debye): 0.6129
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1143.6855
Zero-point vibrational energy (Hartree): 0.147122
Internal energy at 0 K (Hartree): -438.999024
Internal energy at 298.15 K (Hartree): -438.990663
Enthalpy at 298.15 K (Hartree): -438.989719
Free energy at 298.15 K (Hartree): -439.032228
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -1696.1041162441
Atomization energy at 298.15 K (kcal/mol): -1706.855227941
Atomization enthalpy at 298.15 K (kcal/mol): -1716.931139954
Atomization free energy at 298.15 K (kcal/mol): -1573.806377198