Molecule SMILES: CC(CO)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.76048, 1.00215, 0.844
Dipole moment mu (Debye): 2.6182
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1365.3537
Zero-point vibrational energy (Hartree): 0.160657
Internal energy at 0 K (Hartree): -419.246272
Internal energy at 298.15 K (Hartree): -419.237291
Enthalpy at 298.15 K (Hartree): -419.236347
Free energy at 298.15 K (Hartree): -419.280887
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -1838.983522981
Atomization energy at 298.15 K (kcal/mol): -1850.234131842
Atomization enthalpy at 298.15 K (kcal/mol): -1860.90303986
Atomization free energy at 298.15 K (kcal/mol): -1710.833635001