Molecule SMILES: CC(=O)C1=NOC(=N)O1
Rotational constants A, B, C (GHz): 4.38369, 1.13152, 0.90438
Dipole moment mu (Debye): 3.0289
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1198.273
Zero-point vibrational energy (Hartree): 0.08722
Internal energy at 0 K (Hartree): -489.882694
Internal energy at 298.15 K (Hartree): -489.874618
Enthalpy at 298.15 K (Hartree): -489.873674
Free energy at 298.15 K (Hartree): -489.916454
Heat capacity at 298.15 K (cal/mol K): 28.11
Atomization energy at 0 K (kcal/mol): -1338.5112099951
Atomization energy at 298.15 K (kcal/mol): -1344.997143019
Atomization enthalpy at 298.15 K (kcal/mol): -1352.1080750071
Atomization free energy at 298.15 K (kcal/mol): -1249.425639792