Molecule SMILES: OC12CN3CCOC1C23
Rotational constants A, B, C (GHz): 3.10651, 1.65304, 1.35383
Dipole moment mu (Debye): 1.3866
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 973.8381
Zero-point vibrational energy (Hartree): 0.149415
Internal energy at 0 K (Hartree): -439.018748
Internal energy at 298.15 K (Hartree): -439.011469
Enthalpy at 298.15 K (Hartree): -439.010525
Free energy at 298.15 K (Hartree): -439.050102
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1708.4811037601
Atomization energy at 298.15 K (kcal/mol): -1719.911180195
Atomization enthalpy at 298.15 K (kcal/mol): -1729.987092208
Atomization free energy at 298.15 K (kcal/mol): -1585.022473064