Molecule SMILES: CCc1nc(co1)OC
Rotational constants A, B, C (GHz): 4.01816, 0.96804, 0.82771
Dipole moment mu (Debye): 0.8386
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1421.4664
Zero-point vibrational energy (Hartree): 0.147153
Internal energy at 0 K (Hartree): -439.118239
Internal energy at 298.15 K (Hartree): -439.109044
Enthalpy at 298.15 K (Hartree): -439.108099
Free energy at 298.15 K (Hartree): -439.153541
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1770.9126016791
Atomization energy at 298.15 K (kcal/mol): -1781.14037087
Atomization enthalpy at 298.15 K (kcal/mol): -1791.215655374
Atomization free energy at 298.15 K (kcal/mol): -1649.931376515