Molecule SMILES: OCC12CN3C1C(=O)C23
Rotational constants A, B, C (GHz): 2.73311, 1.51079, 1.16123
Dipole moment mu (Debye): 3.9833
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1052.6403
Zero-point vibrational energy (Hartree): 0.123535
Internal energy at 0 K (Hartree): -437.785288
Internal energy at 298.15 K (Hartree): -437.777534
Enthalpy at 298.15 K (Hartree): -437.77659
Free energy at 298.15 K (Hartree): -437.817941
Heat capacity at 298.15 K (cal/mol K): 29.134
Atomization energy at 0 K (kcal/mol): -1562.325472534
Atomization energy at 298.15 K (kcal/mol): -1571.6803767061
Atomization enthalpy at 298.15 K (kcal/mol): -1580.570296709
Atomization free energy at 298.15 K (kcal/mol): -1453.0529378011