Molecule SMILES: OCC12CN3C4C3C1C24
Rotational constants A, B, C (GHz): 3.96266, 1.39903, 1.28887
Dipole moment mu (Debye): 2.6953
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1013.4113
Zero-point vibrational energy (Hartree): 0.149101
Internal energy at 0 K (Hartree): -401.878995
Internal energy at 298.15 K (Hartree): -401.871794
Enthalpy at 298.15 K (Hartree): -401.87085
Free energy at 298.15 K (Hartree): -401.910679
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1757.460691246
Atomization energy at 298.15 K (kcal/mol): -1768.940340892
Atomization enthalpy at 298.15 K (kcal/mol): -1779.016252905
Atomization free energy at 298.15 K (kcal/mol): -1634.465162192