Molecule SMILES: c1cn(cc1C=O)C=O
Rotational constants A, B, C (GHz): 6.84448, 0.86817, 0.77044
Dipole moment mu (Debye): 2.6554
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1355.6917
Zero-point vibrational energy (Hartree): 0.101453
Internal energy at 0 K (Hartree): -436.754583
Internal energy at 298.15 K (Hartree): -436.746992
Enthalpy at 298.15 K (Hartree): -436.746048
Free energy at 298.15 K (Hartree): -436.787108
Heat capacity at 298.15 K (cal/mol K): 27.375
Atomization energy at 0 K (kcal/mol): -1543.4004286031
Atomization energy at 298.15 K (kcal/mol): -1551.080511254
Atomization enthalpy at 298.15 K (kcal/mol): -1558.784439247
Atomization free energy at 298.15 K (kcal/mol): -1447.41853449