Molecule SMILES: Cn1c(n[nH]c1=O)CO
Rotational constants A, B, C (GHz): 3.03304, 1.3435, 0.99387
Dipole moment mu (Debye): 2.2826
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1147.9332
Zero-point vibrational energy (Hartree): 0.125402
Internal energy at 0 K (Hartree): -471.244193
Internal energy at 298.15 K (Hartree): -471.235402
Enthalpy at 298.15 K (Hartree): -471.234458
Free energy at 298.15 K (Hartree): -471.277905
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1552.741527577
Atomization energy at 298.15 K (kcal/mol): -1561.444449898
Atomization enthalpy at 298.15 K (kcal/mol): -1570.334369901
Atomization free energy at 298.15 K (kcal/mol): -1443.517311037