Molecule SMILES: CCCc1nc(co1)O
Rotational constants A, B, C (GHz): 5.29696, 0.77984, 0.71964
Dipole moment mu (Debye): 1.2664
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1590.208
Zero-point vibrational energy (Hartree): 0.147675
Internal energy at 0 K (Hartree): -439.130793
Internal energy at 298.15 K (Hartree): -439.121857
Enthalpy at 298.15 K (Hartree): -439.120913
Free energy at 298.15 K (Hartree): -439.165523
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1778.790349665
Atomization energy at 298.15 K (kcal/mol): -1789.180643687
Atomization enthalpy at 298.15 K (kcal/mol): -1799.2565557
Atomization free energy at 298.15 K (kcal/mol): -1657.450189353