Molecule SMILES: CC(O)C1=NCC(=O)O1
Rotational constants A, B, C (GHz): 3.31405, 1.10235, 0.99193
Dipole moment mu (Debye): 1.6155
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1223.0181
Zero-point vibrational energy (Hartree): 0.123315
Internal energy at 0 K (Hartree): -475.074496
Internal energy at 298.15 K (Hartree): -475.06593
Enthalpy at 298.15 K (Hartree): -475.064986
Free energy at 298.15 K (Hartree): -475.108209
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1607.1302426431
Atomization energy at 298.15 K (kcal/mol): -1615.974981998
Atomization enthalpy at 298.15 K (kcal/mol): -1624.864902001
Atomization free energy at 298.15 K (kcal/mol): -1498.2668437781