Molecule SMILES: CNC(=O)C(=O)C(C)O
Rotational constants A, B, C (GHz): 3.31235, 0.98327, 0.81865
Dipole moment mu (Debye): 3.1634
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1420.8075
Zero-point vibrational energy (Hartree): 0.145075
Internal energy at 0 K (Hartree): -476.271644
Internal energy at 298.15 K (Hartree): -476.261224
Enthalpy at 298.15 K (Hartree): -476.26028
Free energy at 298.15 K (Hartree): -476.307827
Heat capacity at 298.15 K (cal/mol K): 36.015
Atomization energy at 0 K (kcal/mol): -1730.499767061
Atomization energy at 298.15 K (kcal/mol): -1739.9582102181
Atomization enthalpy at 298.15 K (kcal/mol): -1750.0341222311
Atomization free energy at 298.15 K (kcal/mol): -1609.815353654