Molecule SMILES: OCC12C(O)C1OC2=N
Rotational constants A, B, C (GHz): 2.23929, 1.51836, 1.13686
Dipole moment mu (Debye): 1.0244
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1096.1473
Zero-point vibrational energy (Hartree): 0.123102
Internal energy at 0 K (Hartree): -474.973017
Internal energy at 298.15 K (Hartree): -474.964462
Enthalpy at 298.15 K (Hartree): -474.963518
Free energy at 298.15 K (Hartree): -475.006663
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1543.4512568321
Atomization energy at 298.15 K (kcal/mol): -1552.302898786
Atomization enthalpy at 298.15 K (kcal/mol): -1561.192818789
Atomization free energy at 298.15 K (kcal/mol): -1434.545814864