Molecule SMILES: O=CNC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.47313, 0.75751, 0.74939
Dipole moment mu (Debye): 1.8609
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1517.7222
Zero-point vibrational energy (Hartree): 0.147102
Internal energy at 0 K (Hartree): -439.076438
Internal energy at 298.15 K (Hartree): -439.067833
Enthalpy at 298.15 K (Hartree): -439.066888
Free energy at 298.15 K (Hartree): -439.110878
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1744.68209797
Atomization energy at 298.15 K (kcal/mol): -1755.2800974711
Atomization enthalpy at 298.15 K (kcal/mol): -1765.355381975
Atomization free energy at 298.15 K (kcal/mol): -1623.159960048