Molecule SMILES: NC(=N)N1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.08582, 1.2408, 0.93221
Dipole moment mu (Debye): 2.2261
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1205.457
Zero-point vibrational energy (Hartree): 0.12456
Internal energy at 0 K (Hartree): -471.230482
Internal energy at 298.15 K (Hartree): -471.221555
Enthalpy at 298.15 K (Hartree): -471.220611
Free energy at 298.15 K (Hartree): -471.264449
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1544.137751678
Atomization energy at 298.15 K (kcal/mol): -1552.755332775
Atomization enthalpy at 298.15 K (kcal/mol): -1561.645252778
Atomization free energy at 298.15 K (kcal/mol): -1435.073549933