Molecule SMILES: OCC1COC(=N)CO1
Rotational constants A, B, C (GHz): 4.18325, 1.01067, 0.84563
Dipole moment mu (Debye): 1.6653
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1323.4878
Zero-point vibrational energy (Hartree): 0.148489
Internal energy at 0 K (Hartree): -476.220004
Internal energy at 298.15 K (Hartree): -476.211475
Enthalpy at 298.15 K (Hartree): -476.210531
Free energy at 298.15 K (Hartree): -476.253598
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1698.0952023011
Atomization energy at 298.15 K (kcal/mol): -1708.740264977
Atomization enthalpy at 298.15 K (kcal/mol): -1718.8161769901
Atomization free energy at 298.15 K (kcal/mol): -1575.7861680931