Molecule SMILES: OCC(CO)OC=N
Rotational constants A, B, C (GHz): 2.41136, 1.91239, 1.64882
Dipole moment mu (Debye): 2.6558
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 894.7776
Zero-point vibrational energy (Hartree): 0.142536
Internal energy at 0 K (Hartree): -438.128618
Internal energy at 298.15 K (Hartree): -438.120459
Enthalpy at 298.15 K (Hartree): -438.119515
Free energy at 298.15 K (Hartree): -438.161184
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1544.5977157751
Atomization energy at 298.15 K (kcal/mol): -1554.585776528
Atomization enthalpy at 298.15 K (kcal/mol): -1564.069320045
Atomization free energy at 298.15 K (kcal/mol): -1430.77072072