Molecule SMILES: CCc1ncc(cn1)O
Rotational constants A, B, C (GHz): 4.65069, 1.00463, 0.88903
Dipole moment mu (Debye): 2.1903
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1316.7495
Zero-point vibrational energy (Hartree): 0.137078
Internal energy at 0 K (Hartree): -418.069077
Internal energy at 298.15 K (Hartree): -418.060805
Enthalpy at 298.15 K (Hartree): -418.05986
Free energy at 298.15 K (Hartree): -418.102845
Heat capacity at 298.15 K (cal/mol K): 30.633
Atomization energy at 0 K (kcal/mol): -1728.13468564
Atomization energy at 298.15 K (kcal/mol): -1738.0530928941
Atomization enthalpy at 298.15 K (kcal/mol): -1747.535381393
Atomization free energy at 298.15 K (kcal/mol): -1612.824259309