Molecule SMILES: NCC1NC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.20939, 1.49275, 0.95328
Dipole moment mu (Debye): 2.0122
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1207.4617
Zero-point vibrational energy (Hartree): 0.138682
Internal energy at 0 K (Hartree): -451.377613
Internal energy at 298.15 K (Hartree): -451.36908
Enthalpy at 298.15 K (Hartree): -451.368136
Free energy at 298.15 K (Hartree): -451.411084
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1624.192839862
Atomization energy at 298.15 K (kcal/mol): -1633.946212249
Atomization enthalpy at 298.15 K (kcal/mol): -1643.429128257
Atomization free energy at 298.15 K (kcal/mol): -1508.07982952