Molecule SMILES: NC1=NCC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.13231, 1.50614, 1.09854
Dipole moment mu (Debye): 1.4998
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1054.9761
Zero-point vibrational energy (Hartree): 0.113001
Internal energy at 0 K (Hartree): -453.954354
Internal energy at 298.15 K (Hartree): -453.946445
Enthalpy at 298.15 K (Hartree): -453.945501
Free energy at 298.15 K (Hartree): -453.986831
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1519.811737784
Atomization energy at 298.15 K (kcal/mol): -1528.180197808
Atomization enthalpy at 298.15 K (kcal/mol): -1536.477121806
Atomization free energy at 298.15 K (kcal/mol): -1416.806135434