Molecule SMILES: CC(O)C1=NNN=C1O
Rotational constants A, B, C (GHz): 2.64322, 1.41318, 1.01046
Dipole moment mu (Debye): 2.6586
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1147.3342
Zero-point vibrational energy (Hartree): 0.124598
Internal energy at 0 K (Hartree): -471.20718
Internal energy at 298.15 K (Hartree): -471.198317
Enthalpy at 298.15 K (Hartree): -471.197372
Free energy at 298.15 K (Hartree): -471.241212
Heat capacity at 298.15 K (cal/mol K): 32.089
Atomization energy at 0 K (kcal/mol): -1529.51553696
Atomization energy at 298.15 K (kcal/mol): -1538.173278633
Atomization enthalpy at 298.15 K (kcal/mol): -1547.062571127
Atomization free energy at 298.15 K (kcal/mol): -1420.4921233001