Molecule SMILES: CC(O)C1=COC(=N)N1
Rotational constants A, B, C (GHz): 3.90152, 1.05295, 0.86055
Dipole moment mu (Debye): 3.7958
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1313.1389
Zero-point vibrational energy (Hartree): 0.135763
Internal energy at 0 K (Hartree): -455.167546
Internal energy at 298.15 K (Hartree): -455.158737
Enthalpy at 298.15 K (Hartree): -455.157793
Free energy at 298.15 K (Hartree): -455.201246
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -1653.2490165981
Atomization energy at 298.15 K (kcal/mol): -1662.82982401
Atomization enthalpy at 298.15 K (kcal/mol): -1672.3127400181
Atomization free energy at 298.15 K (kcal/mol): -1537.639895983