Molecule SMILES: c1cn(ncc1=O)C=O
Rotational constants A, B, C (GHz): 5.21501, 1.08958, 0.90127
Dipole moment mu (Debye): 3.853
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1172.1232
Zero-point vibrational energy (Hartree): 0.09039
Internal energy at 0 K (Hartree): -452.781403
Internal energy at 298.15 K (Hartree): -452.774346
Enthalpy at 298.15 K (Hartree): -452.773402
Free energy at 298.15 K (Hartree): -452.813274
Heat capacity at 298.15 K (cal/mol K): 25.98
Atomization energy at 0 K (kcal/mol): -1411.6260486391
Atomization energy at 298.15 K (kcal/mol): -1418.752040843
Atomization enthalpy at 298.15 K (kcal/mol): -1425.862972831
Atomization free energy at 298.15 K (kcal/mol): -1321.611137607