Molecule SMILES: CN=c1[nH]c(=O)nco1
Rotational constants A, B, C (GHz): 4.04837, 1.20408, 0.9334
Dipole moment mu (Debye): 3.873
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1178.7341
Zero-point vibrational energy (Hartree): 0.101891
Internal energy at 0 K (Hartree): -470.062162
Internal energy at 298.15 K (Hartree): -470.054156
Enthalpy at 298.15 K (Hartree): -470.053212
Free energy at 298.15 K (Hartree): -470.095771
Heat capacity at 298.15 K (cal/mol K): 27.961
Atomization energy at 0 K (kcal/mol): -1438.858056712
Atomization energy at 298.15 K (kcal/mol): -1446.27646811
Atomization enthalpy at 298.15 K (kcal/mol): -1453.980396103
Atomization free energy at 298.15 K (kcal/mol): -1342.940168517