Molecule SMILES: NC1=C(C=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.51476, 1.56729, 1.12063
Dipole moment mu (Debye): 5.9036
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1076.1832
Zero-point vibrational energy (Hartree): 0.124869
Internal energy at 0 K (Hartree): -437.857172
Internal energy at 298.15 K (Hartree): -437.849465
Enthalpy at 298.15 K (Hartree): -437.848521
Free energy at 298.15 K (Hartree): -437.889371
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1607.43332949
Atomization energy at 298.15 K (kcal/mol): -1616.817726585
Atomization enthalpy at 298.15 K (kcal/mol): -1625.707646588
Atomization free energy at 298.15 K (kcal/mol): -1497.875905671