Molecule SMILES: CC(=O)n1ncc(n1)O
Rotational constants A, B, C (GHz): 4.27151, 1.15489, 0.9142
Dipole moment mu (Debye): 2.0672
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1191.6012
Zero-point vibrational energy (Hartree): 0.101021
Internal energy at 0 K (Hartree): -470.035129
Internal energy at 298.15 K (Hartree): -470.027194
Enthalpy at 298.15 K (Hartree): -470.026249
Free energy at 298.15 K (Hartree): -470.068106
Heat capacity at 298.15 K (cal/mol K): 28.574
Atomization energy at 0 K (kcal/mol): -1421.894605915
Atomization energy at 298.15 K (kcal/mol): -1429.357570452
Atomization enthalpy at 298.15 K (kcal/mol): -1437.060870936
Atomization free energy at 298.15 K (kcal/mol): -1325.580132032