Molecule SMILES: CC(O)C1=CN=CN1C
Rotational constants A, B, C (GHz): 2.58251, 1.43778, 1.00818
Dipole moment mu (Debye): 2.4068
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1198.7821
Zero-point vibrational energy (Hartree): 0.160151
Internal energy at 0 K (Hartree): -419.246258
Internal energy at 298.15 K (Hartree): -419.237152
Enthalpy at 298.15 K (Hartree): -419.236207
Free energy at 298.15 K (Hartree): -419.280094
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1838.9747378551
Atomization energy at 298.15 K (kcal/mol): -1850.1469080911
Atomization enthalpy at 298.15 K (kcal/mol): -1860.8151886
Atomization free energy at 298.15 K (kcal/mol): -1710.336020364