Molecule SMILES: CC(O)CN1N=CC=N1
Rotational constants A, B, C (GHz): 4.42662, 1.01435, 0.86294
Dipole moment mu (Debye): 1.3562
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1332.492
Zero-point vibrational energy (Hartree): 0.149243
Internal energy at 0 K (Hartree): -435.275949
Internal energy at 298.15 K (Hartree): -435.267567
Enthalpy at 298.15 K (Hartree): -435.266622
Free energy at 298.15 K (Hartree): -435.309788
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1709.00193623
Atomization energy at 298.15 K (kcal/mol): -1719.739242729
Atomization enthalpy at 298.15 K (kcal/mol): -1729.814527233
Atomization free energy at 298.15 K (kcal/mol): -1586.7424752331