Molecule SMILES: C1C2(CN1C(=O)N)CO2
Rotational constants A, B, C (GHz): 4.57151, 0.96142, 0.8609
Dipole moment mu (Debye): 3.9994
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1319.2452
Zero-point vibrational energy (Hartree): 0.135964
Internal energy at 0 K (Hartree): -455.139031
Internal energy at 298.15 K (Hartree): -455.13057
Enthalpy at 298.15 K (Hartree): -455.129626
Free energy at 298.15 K (Hartree): -455.17256
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1635.355597463
Atomization energy at 298.15 K (kcal/mol): -1645.154778007
Atomization enthalpy at 298.15 K (kcal/mol): -1654.637694015
Atomization free energy at 298.15 K (kcal/mol): -1519.639172809