Molecule SMILES: NC1=NCC2(CO2)C1O
Rotational constants A, B, C (GHz): 2.88855, 1.56424, 1.13263
Dipole moment mu (Debye): 1.2345
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1060.8403
Zero-point vibrational energy (Hartree): 0.137104
Internal energy at 0 K (Hartree): -455.139235
Internal energy at 298.15 K (Hartree): -455.131252
Enthalpy at 298.15 K (Hartree): -455.130308
Free energy at 298.15 K (Hartree): -455.171461
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1635.483609299
Atomization energy at 298.15 K (kcal/mol): -1645.582739145
Atomization enthalpy at 298.15 K (kcal/mol): -1655.065655153
Atomization free energy at 298.15 K (kcal/mol): -1518.949540418