Molecule SMILES: OCC12OCC1NC2=O
Rotational constants A, B, C (GHz): 2.25718, 1.73059, 1.29885
Dipole moment mu (Debye): 3.6579
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1008.7745
Zero-point vibrational energy (Hartree): 0.124166
Internal energy at 0 K (Hartree): -475.004934
Internal energy at 298.15 K (Hartree): -474.996775
Enthalpy at 298.15 K (Hartree): -474.995831
Free energy at 298.15 K (Hartree): -475.038027
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1563.4794615851
Atomization energy at 298.15 K (kcal/mol): -1572.579597103
Atomization enthalpy at 298.15 K (kcal/mol): -1581.469517106
Atomization free energy at 298.15 K (kcal/mol): -1454.22700714