Molecule SMILES: CCc1cncc(n1)O
Rotational constants A, B, C (GHz): 2.87121, 1.28708, 0.94445
Dipole moment mu (Debye): 1.9322
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1238.7993
Zero-point vibrational energy (Hartree): 0.137602
Internal energy at 0 K (Hartree): -418.077091
Internal energy at 298.15 K (Hartree): -418.069035
Enthalpy at 298.15 K (Hartree): -418.068091
Free energy at 298.15 K (Hartree): -418.110328
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -1733.1635427661
Atomization energy at 298.15 K (kcal/mol): -1743.2174919641
Atomization enthalpy at 298.15 K (kcal/mol): -1752.700407972
Atomization free energy at 298.15 K (kcal/mol): -1617.519909156