Molecule SMILES: NC(=O)N1C2C3NC2C13
Rotational constants A, B, C (GHz): 4.53499, 1.23383, 1.1339
Dipole moment mu (Debye): 4.0082
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1069.8236
Zero-point vibrational energy (Hartree): 0.125552
Internal energy at 0 K (Hartree): -433.980898
Internal energy at 298.15 K (Hartree): -433.97366
Enthalpy at 298.15 K (Hartree): -433.972716
Free energy at 298.15 K (Hartree): -434.012935
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1524.197398185
Atomization energy at 298.15 K (kcal/mol): -1533.875469492
Atomization enthalpy at 298.15 K (kcal/mol): -1542.765389495
Atomization free energy at 298.15 K (kcal/mol): -1414.178127742