Molecule SMILES: N=C1CC2CNC(=O)N12
Rotational constants A, B, C (GHz): 2.53172, 1.90418, 1.18458
Dipole moment mu (Debye): 6.305
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1004.9427
Zero-point vibrational energy (Hartree): 0.127247
Internal energy at 0 K (Hartree): -434.098827
Internal energy at 298.15 K (Hartree): -434.091537
Enthalpy at 298.15 K (Hartree): -434.090593
Free energy at 298.15 K (Hartree): -434.130942
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1598.1989070461
Atomization energy at 298.15 K (kcal/mol): -1607.8443478851
Atomization enthalpy at 298.15 K (kcal/mol): -1616.734267888
Atomization free energy at 298.15 K (kcal/mol): -1488.228582305