Molecule SMILES: CCc1cnc(cn1)O
Rotational constants A, B, C (GHz): 4.70535, 1.00228, 0.87892
Dipole moment mu (Debye): 1.1608
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1321.813
Zero-point vibrational energy (Hartree): 0.137551
Internal energy at 0 K (Hartree): -418.076157
Internal energy at 298.15 K (Hartree): -418.068088
Enthalpy at 298.15 K (Hartree): -418.067144
Free energy at 298.15 K (Hartree): -418.109411
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1732.5774493601
Atomization energy at 298.15 K (kcal/mol): -1742.623240941
Atomization enthalpy at 298.15 K (kcal/mol): -1752.106156949
Atomization free energy at 298.15 K (kcal/mol): -1616.9444834031