Molecule SMILES: OCC1COC(=N)C1O
Rotational constants A, B, C (GHz): 2.55198, 1.34311, 1.05657
Dipole moment mu (Debye): 1.736
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1161.1203
Zero-point vibrational energy (Hartree): 0.148234
Internal energy at 0 K (Hartree): -476.232575
Internal energy at 298.15 K (Hartree): -476.223806
Enthalpy at 298.15 K (Hartree): -476.222862
Free energy at 298.15 K (Hartree): -476.266182
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1705.9836179401
Atomization energy at 298.15 K (kcal/mol): -1716.4780784561
Atomization enthalpy at 298.15 K (kcal/mol): -1726.5539904691
Atomization free energy at 298.15 K (kcal/mol): -1583.682741349