Molecule SMILES: CC(O)C1=C(C)ON=N1
Rotational constants A, B, C (GHz): 2.58485, 1.28195, 1.04237
Dipole moment mu (Debye): 3.1263
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1198.916
Zero-point vibrational energy (Hartree): 0.133898
Internal energy at 0 K (Hartree): -455.133715
Internal energy at 298.15 K (Hartree): -455.124502
Enthalpy at 298.15 K (Hartree): -455.123558
Free energy at 298.15 K (Hartree): -455.168485
Heat capacity at 298.15 K (cal/mol K): 32.777
Atomization energy at 0 K (kcal/mol): -1632.0197596191
Atomization energy at 298.15 K (kcal/mol): -1641.347053395
Atomization enthalpy at 298.15 K (kcal/mol): -1650.829969403
Atomization free energy at 298.15 K (kcal/mol): -1517.082073634