Molecule SMILES: CCn1cc(nc1O)C
Rotational constants A, B, C (GHz): 2.88638, 1.22463, 0.92886
Dipole moment mu (Debye): 2.2336
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1308.1858
Zero-point vibrational energy (Hartree): 0.159496
Internal energy at 0 K (Hartree): -419.263835
Internal energy at 298.15 K (Hartree): -419.254444
Enthalpy at 298.15 K (Hartree): -419.2535
Free energy at 298.15 K (Hartree): -419.298553
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1850.004463548
Atomization energy at 298.15 K (kcal/mol): -1860.997793719
Atomization enthalpy at 298.15 K (kcal/mol): -1871.666701737
Atomization free energy at 298.15 K (kcal/mol): -1721.9192089951