Molecule SMILES: Cn1c(noc1=O)CO
Rotational constants A, B, C (GHz): 3.0573, 1.35168, 0.99981
Dipole moment mu (Debye): 4.4685
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1129.2441
Zero-point vibrational energy (Hartree): 0.112513
Internal energy at 0 K (Hartree): -491.099865
Internal energy at 298.15 K (Hartree): -491.091334
Enthalpy at 298.15 K (Hartree): -491.09039
Free energy at 298.15 K (Hartree): -491.133481
Heat capacity at 298.15 K (cal/mol K): 30.002
Atomization energy at 0 K (kcal/mol): -1474.44534712
Atomization energy at 298.15 K (kcal/mol): -1482.422869037
Atomization enthalpy at 298.15 K (kcal/mol): -1490.719793035
Atomization free energy at 298.15 K (kcal/mol): -1371.898453849