Molecule SMILES: CC(O)C1=NOC(=N)O1
Rotational constants A, B, C (GHz): 4.04833, 1.08663, 0.91316
Dipole moment mu (Debye): 1.7871
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1236.2707
Zero-point vibrational energy (Hartree): 0.111047
Internal energy at 0 K (Hartree): -491.068682
Internal energy at 298.15 K (Hartree): -491.060186
Enthalpy at 298.15 K (Hartree): -491.059242
Free energy at 298.15 K (Hartree): -491.102323
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1454.8777339731
Atomization energy at 298.15 K (kcal/mol): -1462.877218705
Atomization enthalpy at 298.15 K (kcal/mol): -1471.174142703
Atomization free energy at 298.15 K (kcal/mol): -1352.346528427