Molecule SMILES: OC1CC2OC(=N)C12O
Rotational constants A, B, C (GHz): 2.13499, 1.68474, 1.54168
Dipole moment mu (Debye): 2.2577
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 968.0765
Zero-point vibrational energy (Hartree): 0.123242
Internal energy at 0 K (Hartree): -474.995462
Internal energy at 298.15 K (Hartree): -474.987093
Enthalpy at 298.15 K (Hartree): -474.986149
Free energy at 298.15 K (Hartree): -475.028469
Heat capacity at 298.15 K (cal/mol K): 31.272
Atomization energy at 0 K (kcal/mol): -1557.5356963371
Atomization energy at 298.15 K (kcal/mol): -1566.5040549651
Atomization enthalpy at 298.15 K (kcal/mol): -1575.3939749681
Atomization free energy at 298.15 K (kcal/mol): -1448.229276118