Molecule SMILES: c1cn(ccc1=O)C=O
Rotational constants A, B, C (GHz): 5.12815, 1.06375, 0.881
Dipole moment mu (Debye): 3.4112
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1206.2041
Zero-point vibrational energy (Hartree): 0.102872
Internal energy at 0 K (Hartree): -436.762391
Internal energy at 298.15 K (Hartree): -436.755294
Enthalpy at 298.15 K (Hartree): -436.754349
Free energy at 298.15 K (Hartree): -436.794182
Heat capacity at 298.15 K (cal/mol K): 26.688
Atomization energy at 0 K (kcal/mol): -1548.300018875
Atomization energy at 298.15 K (kcal/mol): -1556.2900909721
Atomization enthalpy at 298.15 K (kcal/mol): -1563.993391456
Atomization free energy at 298.15 K (kcal/mol): -1451.857533156