Molecule SMILES: NC12C(CO)C1OC2=N
Rotational constants A, B, C (GHz): 2.56651, 1.29317, 1.09095
Dipole moment mu (Debye): 3.1562
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1157.3508
Zero-point vibrational energy (Hartree): 0.135336
Internal energy at 0 K (Hartree): -455.093067
Internal energy at 298.15 K (Hartree): -455.084201
Enthalpy at 298.15 K (Hartree): -455.083257
Free energy at 298.15 K (Hartree): -455.126855
Heat capacity at 298.15 K (cal/mol K): 32.992
Atomization energy at 0 K (kcal/mol): -1606.5127737871
Atomization energy at 298.15 K (kcal/mol): -1616.057813186
Atomization enthalpy at 298.15 K (kcal/mol): -1625.540729194
Atomization free energy at 298.15 K (kcal/mol): -1490.958873964