Molecule SMILES: N=C1OCOCC2NC12
Rotational constants A, B, C (GHz): 2.53124, 1.78903, 1.19578
Dipole moment mu (Debye): 2.9545
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1024.3806
Zero-point vibrational energy (Hartree): 0.13869
Internal energy at 0 K (Hartree): -455.116188
Internal energy at 298.15 K (Hartree): -455.10877
Enthalpy at 298.15 K (Hartree): -455.107826
Free energy at 298.15 K (Hartree): -455.148413
Heat capacity at 298.15 K (cal/mol K): 28.465
Atomization energy at 0 K (kcal/mol): -1621.0214093761
Atomization energy at 298.15 K (kcal/mol): -1631.475081807
Atomization enthalpy at 298.15 K (kcal/mol): -1640.957997815
Atomization free energy at 298.15 K (kcal/mol): -1504.486712986