Molecule SMILES: c1coc(=NCC=O)[nH]1
Rotational constants A, B, C (GHz): 7.12519, 0.73899, 0.6723
Dipole moment mu (Debye): 6.2251
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1556.2947
Zero-point vibrational energy (Hartree): 0.110957
Internal energy at 0 K (Hartree): -453.963601
Internal energy at 298.15 K (Hartree): -453.954832
Enthalpy at 298.15 K (Hartree): -453.953887
Free energy at 298.15 K (Hartree): -453.999757
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1525.614313507
Atomization energy at 298.15 K (kcal/mol): -1533.443115791
Atomization enthalpy at 298.15 K (kcal/mol): -1541.73941228
Atomization free energy at 298.15 K (kcal/mol): -1424.917316768