Molecule SMILES: CC(O)CC1=NNC=N1
Rotational constants A, B, C (GHz): 4.47729, 0.96969, 0.82885
Dipole moment mu (Debye): 4.2183
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1370.7423
Zero-point vibrational energy (Hartree): 0.149473
Internal energy at 0 K (Hartree): -435.301595
Internal energy at 298.15 K (Hartree): -435.293173
Enthalpy at 298.15 K (Hartree): -435.292229
Free energy at 298.15 K (Hartree): -435.335228
Heat capacity at 298.15 K (cal/mol K): 31.309
Atomization energy at 0 K (kcal/mol): -1725.0950320441
Atomization energy at 298.15 K (kcal/mol): -1735.807238183
Atomization enthalpy at 298.15 K (kcal/mol): -1745.883150196
Atomization free energy at 298.15 K (kcal/mol): -1602.706304193