Molecule SMILES: CC12NC1C(O)C2O
Rotational constants A, B, C (GHz): 3.2859, 1.93601, 1.53539
Dipole moment mu (Debye): 3.7074
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 872.1845
Zero-point vibrational energy (Hartree): 0.14188
Internal energy at 0 K (Hartree): -400.95342
Internal energy at 298.15 K (Hartree): -400.94544
Enthalpy at 298.15 K (Hartree): -400.944496
Free energy at 298.15 K (Hartree): -400.985599
Heat capacity at 298.15 K (cal/mol K): 30.25
Atomization energy at 0 K (kcal/mol): -1571.335246756
Atomization energy at 298.15 K (kcal/mol): -1581.4362591291
Atomization enthalpy at 298.15 K (kcal/mol): -1590.919802646
Atomization free energy at 298.15 K (kcal/mol): -1457.52142939