Molecule SMILES: c1cnc(c(n1)C=O)O
Rotational constants A, B, C (GHz): 3.16031, 1.56882, 1.04839
Dipole moment mu (Debye): 3.6619
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1035.7957
Zero-point vibrational energy (Hartree): 0.090708
Internal energy at 0 K (Hartree): -452.808897
Internal energy at 298.15 K (Hartree): -452.80186
Enthalpy at 298.15 K (Hartree): -452.800916
Free energy at 298.15 K (Hartree): -452.840704
Heat capacity at 298.15 K (cal/mol K): 25.991
Atomization energy at 0 K (kcal/mol): -1428.878781085
Atomization energy at 298.15 K (kcal/mol): -1436.017323469
Atomization enthalpy at 298.15 K (kcal/mol): -1443.128255457
Atomization free energy at 298.15 K (kcal/mol): -1338.823709477