Molecule SMILES: C(C(=N)N(C=N)C=O)O
Rotational constants A, B, C (GHz): 2.39023, 1.24878, 0.82447
Dipole moment mu (Debye): 2.5153
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1307.5537
Zero-point vibrational energy (Hartree): 0.12406
Internal energy at 0 K (Hartree): -471.221511
Internal energy at 298.15 K (Hartree): -471.212582
Enthalpy at 298.15 K (Hartree): -471.211637
Free energy at 298.15 K (Hartree): -471.255755
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1538.508368439
Atomization energy at 298.15 K (kcal/mol): -1547.124694518
Atomization enthalpy at 298.15 K (kcal/mol): -1556.013987012
Atomization free energy at 298.15 K (kcal/mol): -1429.617986687