Molecule SMILES: CC1=NCC(O)C(=O)O1
Rotational constants A, B, C (GHz): 3.09073, 1.38884, 1.00112
Dipole moment mu (Debye): 1.9452
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1143.8502
Zero-point vibrational energy (Hartree): 0.123703
Internal energy at 0 K (Hartree): -475.075398
Internal energy at 298.15 K (Hartree): -475.067064
Enthalpy at 298.15 K (Hartree): -475.066119
Free energy at 298.15 K (Hartree): -475.108364
Heat capacity at 298.15 K (cal/mol K): 30.779
Atomization energy at 0 K (kcal/mol): -1607.6962557611
Atomization energy at 298.15 K (kcal/mol): -1616.686577204
Atomization enthalpy at 298.15 K (kcal/mol): -1625.5758696981
Atomization free energy at 298.15 K (kcal/mol): -1498.364107673