Molecule SMILES: CNC1=C(N)NC(=N)O1
Rotational constants A, B, C (GHz): 2.44681, 1.39957, 0.93816
Dipole moment mu (Debye): 3.848
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1237.0877
Zero-point vibrational energy (Hartree): 0.137092
Internal energy at 0 K (Hartree): -451.335986
Internal energy at 298.15 K (Hartree): -451.326937
Enthalpy at 298.15 K (Hartree): -451.325993
Free energy at 298.15 K (Hartree): -451.369724
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1598.071522719
Atomization energy at 298.15 K (kcal/mol): -1607.501100462
Atomization enthalpy at 298.15 K (kcal/mol): -1616.98401647
Atomization free energy at 298.15 K (kcal/mol): -1482.1260572801