Molecule SMILES: NC1=NCC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.34776, 1.95328, 1.16049
Dipole moment mu (Debye): 2.8788
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1007.0738
Zero-point vibrational energy (Hartree): 0.11303
Internal energy at 0 K (Hartree): -453.952876
Internal energy at 298.15 K (Hartree): -453.945115
Enthalpy at 298.15 K (Hartree): -453.944171
Free energy at 298.15 K (Hartree): -453.985133
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1518.884279482
Atomization energy at 298.15 K (kcal/mol): -1527.345610838
Atomization enthalpy at 298.15 K (kcal/mol): -1535.642534836
Atomization free energy at 298.15 K (kcal/mol): -1415.740625152