Molecule SMILES: CCc1nc(no1)OC
Rotational constants A, B, C (GHz): 5.63871, 0.88636, 0.8187
Dipole moment mu (Debye): 0.7288
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1436.4584
Zero-point vibrational energy (Hartree): 0.135664
Internal energy at 0 K (Hartree): -455.153745
Internal energy at 298.15 K (Hartree): -455.144837
Enthalpy at 298.15 K (Hartree): -455.143893
Free energy at 298.15 K (Hartree): -455.188762
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1644.5887648891
Atomization energy at 298.15 K (kcal/mol): -1654.10744891
Atomization enthalpy at 298.15 K (kcal/mol): -1663.590364918
Atomization free energy at 298.15 K (kcal/mol): -1529.806073627