Molecule SMILES: CCc1cnc(o1)O
Rotational constants A, B, C (GHz): 4.82729, 1.40539, 1.1599
Dipole moment mu (Debye): 0.767
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1019.7811
Zero-point vibrational energy (Hartree): 0.119678
Internal energy at 0 K (Hartree): -399.845615
Internal energy at 298.15 K (Hartree): -399.838185
Enthalpy at 298.15 K (Hartree): -399.83724
Free energy at 298.15 K (Hartree): -399.877681
Heat capacity at 298.15 K (cal/mol K): 27.118
Atomization energy at 0 K (kcal/mol): -1504.0292589251
Atomization energy at 298.15 K (kcal/mol): -1512.6982957601
Atomization enthalpy at 298.15 K (kcal/mol): -1520.995219758
Atomization free energy at 298.15 K (kcal/mol): -1403.515494814