Molecule SMILES: CC(O)C1=NC=CN1
Rotational constants A, B, C (GHz): 4.52071, 1.58231, 1.25229
Dipole moment mu (Debye): 4.1303
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 956.8037
Zero-point vibrational energy (Hartree): 0.131898
Internal energy at 0 K (Hartree): -379.963234
Internal energy at 298.15 K (Hartree): -379.955616
Enthalpy at 298.15 K (Hartree): -379.954672
Free energy at 298.15 K (Hartree): -379.995676
Heat capacity at 298.15 K (cal/mol K): 28.24
Atomization energy at 0 K (kcal/mol): -1565.565301501
Atomization energy at 298.15 K (kcal/mol): -1575.004919388
Atomization enthalpy at 298.15 K (kcal/mol): -1583.8954669
Atomization free energy at 298.15 K (kcal/mol): -1458.549916641