Molecule SMILES: OCC1NC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.42066, 1.50465, 1.15466
Dipole moment mu (Debye): 0.8199
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1079.5832
Zero-point vibrational energy (Hartree): 0.125808
Internal energy at 0 K (Hartree): -471.255423
Internal energy at 298.15 K (Hartree): -471.246963
Enthalpy at 298.15 K (Hartree): -471.246018
Free energy at 298.15 K (Hartree): -471.288986
Heat capacity at 298.15 K (cal/mol K): 31.216
Atomization energy at 0 K (kcal/mol): -1559.788453647
Atomization energy at 298.15 K (kcal/mol): -1568.699081447
Atomization enthalpy at 298.15 K (kcal/mol): -1577.588373941
Atomization free energy at 298.15 K (kcal/mol): -1450.4707382661