Molecule SMILES: CC(O)C1=NOC=N1
Rotational constants A, B, C (GHz): 4.62922, 1.56779, 1.28263
Dipole moment mu (Debye): 2.0648
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 918.8311
Zero-point vibrational energy (Hartree): 0.107157
Internal energy at 0 K (Hartree): -415.857359
Internal energy at 298.15 K (Hartree): -415.849926
Enthalpy at 298.15 K (Hartree): -415.848982
Free energy at 298.15 K (Hartree): -415.889548
Heat capacity at 298.15 K (cal/mol K): 26.313
Atomization energy at 0 K (kcal/mol): -1362.794553277
Atomization energy at 298.15 K (kcal/mol): -1370.572527332
Atomization enthalpy at 298.15 K (kcal/mol): -1378.277082834
Atomization free energy at 298.15 K (kcal/mol): -1268.7353467401