Molecule SMILES: Cc1ncc(cn1)CO
Rotational constants A, B, C (GHz): 4.8762, 0.99367, 0.84322
Dipole moment mu (Debye): 3.0625
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1347.6046
Zero-point vibrational energy (Hartree): 0.136448
Internal energy at 0 K (Hartree): -418.061406
Internal energy at 298.15 K (Hartree): -418.052588
Enthalpy at 298.15 K (Hartree): -418.051644
Free energy at 298.15 K (Hartree): -418.096826
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1723.321064101
Atomization energy at 298.15 K (kcal/mol): -1732.8968514411
Atomization enthalpy at 298.15 K (kcal/mol): -1742.379767449
Atomization free energy at 298.15 K (kcal/mol): -1609.0472826381