Molecule SMILES: OCC1(O)COC(=N)C1
Rotational constants A, B, C (GHz): 3.13802, 1.12703, 1.08182
Dipole moment mu (Debye): 3.7257
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1183.4231
Zero-point vibrational energy (Hartree): 0.147624
Internal energy at 0 K (Hartree): -476.236562
Internal energy at 298.15 K (Hartree): -476.227814
Enthalpy at 298.15 K (Hartree): -476.22687
Free energy at 298.15 K (Hartree): -476.269951
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1708.4854963231
Atomization energy at 298.15 K (kcal/mol): -1718.9931345281
Atomization enthalpy at 298.15 K (kcal/mol): -1729.0690465411
Atomization free energy at 298.15 K (kcal/mol): -1586.04782277