Molecule SMILES: C(C(=N)N(C=N)C=N)O
Rotational constants A, B, C (GHz): 2.55481, 1.18634, 0.86353
Dipole moment mu (Debye): 3.6882
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1309.2768
Zero-point vibrational energy (Hartree): 0.135825
Internal energy at 0 K (Hartree): -451.319404
Internal energy at 298.15 K (Hartree): -451.309944
Enthalpy at 298.15 K (Hartree): -451.309
Free energy at 298.15 K (Hartree): -451.354496
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -1587.666168481
Atomization energy at 298.15 K (kcal/mol): -1596.837840025
Atomization enthalpy at 298.15 K (kcal/mol): -1606.3207560331
Atomization free energy at 298.15 K (kcal/mol): -1472.570350228