Molecule SMILES: N=C1CC2(CO2)C(=O)O1
Rotational constants A, B, C (GHz): 3.06588, 1.49507, 1.08524
Dipole moment mu (Debye): 2.6073
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1048.9144
Zero-point vibrational energy (Hartree): 0.100767
Internal energy at 0 K (Hartree): -473.850028
Internal energy at 298.15 K (Hartree): -473.842648
Enthalpy at 298.15 K (Hartree): -473.841704
Free energy at 298.15 K (Hartree): -473.882605
Heat capacity at 298.15 K (cal/mol K): 27.335
Atomization energy at 0 K (kcal/mol): -1466.6171723451
Atomization energy at 298.15 K (kcal/mol): -1474.429031886
Atomization enthalpy at 298.15 K (kcal/mol): -1482.1329598791
Atomization free energy at 298.15 K (kcal/mol): -1370.411885028