Molecule SMILES: c1cn[nH]c1C(=O)C=O
Rotational constants A, B, C (GHz): 3.22542, 1.38773, 0.97027
Dipole moment mu (Debye): 0.2403
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.114
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1102.9006
Zero-point vibrational energy (Hartree): 0.090447
Internal energy at 0 K (Hartree): -452.784603
Internal energy at 298.15 K (Hartree): -452.77725
Enthalpy at 298.15 K (Hartree): -452.776306
Free energy at 298.15 K (Hartree): -452.81701
Heat capacity at 298.15 K (cal/mol K): 26.242
Atomization energy at 0 K (kcal/mol): -1413.6340774391
Atomization energy at 298.15 K (kcal/mol): -1420.574326979
Atomization enthalpy at 298.15 K (kcal/mol): -1427.685258967
Atomization free energy at 298.15 K (kcal/mol): -1323.955511231