Molecule SMILES: CN=c1[nH]c(=O)cco1
Rotational constants A, B, C (GHz): 3.83421, 1.20075, 0.91958
Dipole moment mu (Debye): 3.223
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1209.1196
Zero-point vibrational energy (Hartree): 0.113445
Internal energy at 0 K (Hartree): -454.002177
Internal energy at 298.15 K (Hartree): -453.993991
Enthalpy at 298.15 K (Hartree): -453.993047
Free energy at 298.15 K (Hartree): -454.036113
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1549.821100691
Atomization energy at 298.15 K (kcal/mol): -1558.015740722
Atomization enthalpy at 298.15 K (kcal/mol): -1566.31266472
Atomization free energy at 298.15 K (kcal/mol): -1447.731033972