Molecule SMILES: CC1NC(C2CO2)C1=O
Rotational constants A, B, C (GHz): 2.49136, 1.37564, 1.19611
Dipole moment mu (Debye): 3.5456
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1124.7213
Zero-point vibrational energy (Hartree): 0.146459
Internal energy at 0 K (Hartree): -439.053794
Internal energy at 298.15 K (Hartree): -439.045085
Enthalpy at 298.15 K (Hartree): -439.044141
Free energy at 298.15 K (Hartree): -439.087734
Heat capacity at 298.15 K (cal/mol K): 31.903
Atomization energy at 0 K (kcal/mol): -1730.472784174
Atomization energy at 298.15 K (kcal/mol): -1741.005522739
Atomization enthalpy at 298.15 K (kcal/mol): -1751.081434752
Atomization free energy at 298.15 K (kcal/mol): -1608.636891752