Molecule SMILES: CCc1ccnc(c1)O
Rotational constants A, B, C (GHz): 3.23017, 1.13341, 0.90006
Dipole moment mu (Debye): 1.5187
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1308.9089
Zero-point vibrational energy (Hartree): 0.149536
Internal energy at 0 K (Hartree): -402.031833
Internal energy at 298.15 K (Hartree): -402.023617
Enthalpy at 298.15 K (Hartree): -402.022673
Free energy at 298.15 K (Hartree): -402.065599
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1853.367911788
Atomization energy at 298.15 K (kcal/mol): -1864.2106397991
Atomization enthalpy at 298.15 K (kcal/mol): -1874.286551812
Atomization free energy at 298.15 K (kcal/mol): -1731.6788564721