Molecule SMILES: NC12CC1N=COC2=O
Rotational constants A, B, C (GHz): 2.44061, 2.06333, 1.29165
Dipole moment mu (Debye): 1.4574
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 941.7297
Zero-point vibrational energy (Hartree): 0.11416
Internal energy at 0 K (Hartree): -453.96981
Internal energy at 298.15 K (Hartree): -453.962406
Enthalpy at 298.15 K (Hartree): -453.961462
Free energy at 298.15 K (Hartree): -454.001548
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1529.510516888
Atomization energy at 298.15 K (kcal/mol): -1538.195868957
Atomization enthalpy at 298.15 K (kcal/mol): -1546.492792955
Atomization free energy at 298.15 K (kcal/mol): -1426.041185387