Molecule SMILES: OCC1NC(=N)C2OC12
Rotational constants A, B, C (GHz): 2.85708, 1.36553, 1.03447
Dipole moment mu (Debye): 3.824
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1142.4202
Zero-point vibrational energy (Hartree): 0.137001
Internal energy at 0 K (Hartree): -455.128078
Internal energy at 298.15 K (Hartree): -455.119902
Enthalpy at 298.15 K (Hartree): -455.118958
Free energy at 298.15 K (Hartree): -455.160991
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -1628.482491386
Atomization energy at 298.15 K (kcal/mol): -1638.460511995
Atomization enthalpy at 298.15 K (kcal/mol): -1647.943428003
Atomization free energy at 298.15 K (kcal/mol): -1512.379521188