Molecule SMILES: CC(O)C1=CNN=C1N
Rotational constants A, B, C (GHz): 2.57961, 1.39908, 0.96705
Dipole moment mu (Debye): 0.7387
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1204.103
Zero-point vibrational energy (Hartree): 0.148863
Internal energy at 0 K (Hartree): -435.284187
Internal energy at 298.15 K (Hartree): -435.275091
Enthalpy at 298.15 K (Hartree): -435.274146
Free energy at 298.15 K (Hartree): -435.3179
Heat capacity at 298.15 K (cal/mol K): 34.196
Atomization energy at 0 K (kcal/mol): -1714.171355372
Atomization energy at 298.15 K (kcal/mol): -1724.460620445
Atomization enthalpy at 298.15 K (kcal/mol): -1734.535904949
Atomization free energy at 298.15 K (kcal/mol): -1591.8328282411