Molecule SMILES: OCC1OC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.83125, 1.39215, 1.03781
Dipole moment mu (Debye): 4.6407
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1118.9084
Zero-point vibrational energy (Hartree): 0.125469
Internal energy at 0 K (Hartree): -475.026844
Internal energy at 298.15 K (Hartree): -475.019129
Enthalpy at 298.15 K (Hartree): -475.018185
Free energy at 298.15 K (Hartree): -475.059404
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1577.2281837751
Atomization energy at 298.15 K (kcal/mol): -1586.606933289
Atomization enthalpy at 298.15 K (kcal/mol): -1595.496853292
Atomization free energy at 298.15 K (kcal/mol): -1467.641267033