Molecule SMILES: C1NC11C2CC1N=CO2
Rotational constants A, B, C (GHz): 3.01841, 1.69201, 1.63593
Dipole moment mu (Debye): 2.1666
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 905.2273
Zero-point vibrational energy (Hartree): 0.139106
Internal energy at 0 K (Hartree): -417.964869
Internal energy at 298.15 K (Hartree): -417.958204
Enthalpy at 298.15 K (Hartree): -417.957259
Free energy at 298.15 K (Hartree): -417.995672
Heat capacity at 298.15 K (cal/mol K): 27.145
Atomization energy at 0 K (kcal/mol): -1662.7432277681
Atomization energy at 298.15 K (kcal/mol): -1673.6700419851
Atomization enthalpy at 298.15 K (kcal/mol): -1683.152330484
Atomization free energy at 298.15 K (kcal/mol): -1545.5722372521