Molecule SMILES: c1c[nH]nc1C(=O)C=O
Rotational constants A, B, C (GHz): 4.48398, 1.07345, 0.8661
Dipole moment mu (Debye): 6.9025
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 1216.7653
Zero-point vibrational energy (Hartree): 0.089937
Internal energy at 0 K (Hartree): -452.776691
Internal energy at 298.15 K (Hartree): -452.769051
Enthalpy at 298.15 K (Hartree): -452.768106
Free energy at 298.15 K (Hartree): -452.809982
Heat capacity at 298.15 K (cal/mol K): 26.7
Atomization energy at 0 K (kcal/mol): -1408.6692262311
Atomization energy at 298.15 K (kcal/mol): -1415.429380688
Atomization enthalpy at 298.15 K (kcal/mol): -1422.539685167
Atomization free energy at 298.15 K (kcal/mol): -1319.545377979