Molecule SMILES: Cc1c(ccnc1O)O
Rotational constants A, B, C (GHz): 2.35275, 1.83302, 1.037
Dipole moment mu (Debye): 1.5159
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1088.4525
Zero-point vibrational energy (Hartree): 0.125559
Internal energy at 0 K (Hartree): -437.96854
Internal energy at 298.15 K (Hartree): -437.960501
Enthalpy at 298.15 K (Hartree): -437.959557
Free energy at 298.15 K (Hartree): -438.001137
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1677.3177518021
Atomization energy at 298.15 K (kcal/mol): -1686.493815909
Atomization enthalpy at 298.15 K (kcal/mol): -1695.383735912
Atomization free energy at 298.15 K (kcal/mol): -1568.0100765651