Molecule SMILES: CCc1cnc([nH]1)O
Rotational constants A, B, C (GHz): 4.98077, 1.32035, 1.11273
Dipole moment mu (Debye): 2.2955
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1065.7271
Zero-point vibrational energy (Hartree): 0.131959
Internal energy at 0 K (Hartree): -379.973239
Internal energy at 298.15 K (Hartree): -379.965472
Enthalpy at 298.15 K (Hartree): -379.964527
Free energy at 298.15 K (Hartree): -380.005546
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1571.843529046
Atomization energy at 298.15 K (kcal/mol): -1581.189648092
Atomization enthalpy at 298.15 K (kcal/mol): -1590.079568095
Atomization free energy at 298.15 K (kcal/mol): -1464.743430471