Molecule SMILES: CC(O)C1=NC=C(N)O1
Rotational constants A, B, C (GHz): 3.95991, 1.01342, 0.9098
Dipole moment mu (Debye): 2.5093
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1309.3273
Zero-point vibrational energy (Hartree): 0.135903
Internal energy at 0 K (Hartree): -455.174752
Internal energy at 298.15 K (Hartree): -455.165691
Enthalpy at 298.15 K (Hartree): -455.164747
Free energy at 298.15 K (Hartree): -455.20926
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -1657.7708464521
Atomization energy at 298.15 K (kcal/mol): -1667.1935215961
Atomization enthalpy at 298.15 K (kcal/mol): -1676.676437604
Atomization free energy at 298.15 K (kcal/mol): -1542.668753109