Molecule SMILES: C(C(=O)N(C=N)C=N)O
Rotational constants A, B, C (GHz): 2.65675, 1.21936, 0.84003
Dipole moment mu (Debye): 3.105
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1294.8722
Zero-point vibrational energy (Hartree): 0.123723
Internal energy at 0 K (Hartree): -471.226004
Internal energy at 298.15 K (Hartree): -471.216828
Enthalpy at 298.15 K (Hartree): -471.215884
Free energy at 298.15 K (Hartree): -471.26054
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1541.327766376
Atomization energy at 298.15 K (kcal/mol): -1549.789097732
Atomization enthalpy at 298.15 K (kcal/mol): -1558.6790177351
Atomization free energy at 298.15 K (kcal/mol): -1432.6206172521