Molecule SMILES: CC(O)C1OCOC1=N
Rotational constants A, B, C (GHz): 2.55256, 1.381, 1.09822
Dipole moment mu (Debye): 2.7189
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1144.1763
Zero-point vibrational energy (Hartree): 0.147314
Internal energy at 0 K (Hartree): -476.233926
Internal energy at 298.15 K (Hartree): -476.225003
Enthalpy at 298.15 K (Hartree): -476.224059
Free energy at 298.15 K (Hartree): -476.26801
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1706.8313825991
Atomization energy at 298.15 K (kcal/mol): -1717.229206729
Atomization enthalpy at 298.15 K (kcal/mol): -1727.305118742
Atomization free energy at 298.15 K (kcal/mol): -1584.829827801