Molecule SMILES: Cc1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 3.69328, 3.43506, 1.79975
Dipole moment mu (Debye): 2.7987
Isotropic polarizability alpha (Bohr^3): 56.22
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 667.3045
Zero-point vibrational energy (Hartree): 0.103236
Internal energy at 0 K (Hartree): -340.681309
Internal energy at 298.15 K (Hartree): -340.674722
Enthalpy at 298.15 K (Hartree): -340.673778
Free energy at 298.15 K (Hartree): -340.711601
Heat capacity at 298.15 K (cal/mol K): 24.024
Atomization energy at 0 K (kcal/mol): -1292.845497538
Atomization energy at 298.15 K (kcal/mol): -1300.265791463
Atomization enthalpy at 298.15 K (kcal/mol): -1307.377978469
Atomization free energy at 298.15 K (kcal/mol): -1206.979048505