Molecule SMILES: C(COC(=O)C(=N)N)O
Rotational constants A, B, C (GHz): 3.43252, 0.86418, 0.72432
Dipole moment mu (Debye): 1.2394
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1524.1636
Zero-point vibrational energy (Hartree): 0.134929
Internal energy at 0 K (Hartree): -492.313288
Internal energy at 298.15 K (Hartree): -492.303362
Enthalpy at 298.15 K (Hartree): -492.302418
Free energy at 298.15 K (Hartree): -492.349435
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -1608.027580513
Atomization energy at 298.15 K (kcal/mol): -1616.906832863
Atomization enthalpy at 298.15 K (kcal/mol): -1626.389748871
Atomization free energy at 298.15 K (kcal/mol): -1493.697950749