Molecule SMILES: CC(CO)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.72155, 0.9836, 0.83204
Dipole moment mu (Debye): 3.6861
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1379.5451
Zero-point vibrational energy (Hartree): 0.160579
Internal energy at 0 K (Hartree): -419.245323
Internal energy at 298.15 K (Hartree): -419.236334
Enthalpy at 298.15 K (Hartree): -419.23539
Free energy at 298.15 K (Hartree): -419.279546
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -1838.3880169401
Atomization energy at 298.15 K (kcal/mol): -1849.633605729
Atomization enthalpy at 298.15 K (kcal/mol): -1860.302513747
Atomization free energy at 298.15 K (kcal/mol): -1709.992145432