Molecule SMILES: OC1CCOC(=N)C1O
Rotational constants A, B, C (GHz): 2.3972, 1.58494, 1.10902
Dipole moment mu (Debye): 1.625
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1101.4212
Zero-point vibrational energy (Hartree): 0.148943
Internal energy at 0 K (Hartree): -476.23281
Internal energy at 298.15 K (Hartree): -476.224361
Enthalpy at 298.15 K (Hartree): -476.223417
Free energy at 298.15 K (Hartree): -476.265928
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1706.1310825551
Atomization energy at 298.15 K (kcal/mol): -1716.826345951
Atomization enthalpy at 298.15 K (kcal/mol): -1726.902257964
Atomization free energy at 298.15 K (kcal/mol): -1583.523354063