Molecule SMILES: CC(O)C1=CNC(N)=C1
Rotational constants A, B, C (GHz): 3.86029, 0.9836, 0.809
Dipole moment mu (Debye): 2.723
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1409.6378
Zero-point vibrational energy (Hartree): 0.15985
Internal energy at 0 K (Hartree): -419.238044
Internal energy at 298.15 K (Hartree): -419.228565
Enthalpy at 298.15 K (Hartree): -419.227621
Free energy at 298.15 K (Hartree): -419.272431
Heat capacity at 298.15 K (cal/mol K): 35.557
Atomization energy at 0 K (kcal/mol): -1833.820378929
Atomization energy at 298.15 K (kcal/mol): -1844.758488308
Atomization enthalpy at 298.15 K (kcal/mol): -1855.427396326
Atomization free energy at 298.15 K (kcal/mol): -1705.5274188971