Molecule SMILES: CC(O)C1=NC=C(C)N1
Rotational constants A, B, C (GHz): 3.89754, 1.0249, 0.8545
Dipole moment mu (Debye): 4.4767
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1378.9829
Zero-point vibrational energy (Hartree): 0.159506
Internal energy at 0 K (Hartree): -419.259584
Internal energy at 298.15 K (Hartree): -419.250266
Enthalpy at 298.15 K (Hartree): -419.249322
Free energy at 298.15 K (Hartree): -419.294141
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -1847.3369227891
Atomization energy at 298.15 K (kcal/mol): -1858.376061117
Atomization enthalpy at 298.15 K (kcal/mol): -1869.044969135
Atomization free energy at 298.15 K (kcal/mol): -1719.150639287