Molecule SMILES: c1nc2c(o1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.16553, 1.69464, 1.11894
Dipole moment mu (Debye): 2.3052
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 999.011
Zero-point vibrational energy (Hartree): 0.103702
Internal energy at 0 K (Hartree): -436.742119
Internal energy at 298.15 K (Hartree): -436.735545
Enthalpy at 298.15 K (Hartree): -436.734601
Free energy at 298.15 K (Hartree): -436.773449
Heat capacity at 298.15 K (cal/mol K): 24.815
Atomization energy at 0 K (kcal/mol): -1535.5791564271
Atomization energy at 298.15 K (kcal/mol): -1543.897415731
Atomization enthalpy at 298.15 K (kcal/mol): -1551.601343724
Atomization free energy at 298.15 K (kcal/mol): -1438.8473890591