Molecule SMILES: NC(=O)C1NC(=N)C1O
Rotational constants A, B, C (GHz): 2.61229, 1.42955, 1.10073
Dipole moment mu (Debye): 1.1619
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1095.8212
Zero-point vibrational energy (Hartree): 0.125047
Internal energy at 0 K (Hartree): -471.222968
Internal energy at 298.15 K (Hartree): -471.214377
Enthalpy at 298.15 K (Hartree): -471.213433
Free energy at 298.15 K (Hartree): -471.256589
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1539.422649052
Atomization energy at 298.15 K (kcal/mol): -1548.251073173
Atomization enthalpy at 298.15 K (kcal/mol): -1557.140993176
Atomization free energy at 298.15 K (kcal/mol): -1430.141329193