Molecule SMILES: O=C1NC2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.50868, 1.82513, 1.20025
Dipole moment mu (Debye): 6.5934
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 988.307
Zero-point vibrational energy (Hartree): 0.115004
Internal energy at 0 K (Hartree): -454.007412
Internal energy at 298.15 K (Hartree): -454.000037
Enthalpy at 298.15 K (Hartree): -453.999092
Free energy at 298.15 K (Hartree): -454.039764
Heat capacity at 298.15 K (cal/mol K): 27.576
Atomization energy at 0 K (kcal/mol): -1553.106110306
Atomization energy at 298.15 K (kcal/mol): -1561.809660136
Atomization enthalpy at 298.15 K (kcal/mol): -1570.105956625
Atomization free energy at 298.15 K (kcal/mol): -1450.022069331