Molecule SMILES: CCc1nc(co1)CO
Rotational constants A, B, C (GHz): 5.40712, 0.83106, 0.76393
Dipole moment mu (Debye): 0.4419
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1514.7526
Zero-point vibrational energy (Hartree): 0.147219
Internal energy at 0 K (Hartree): -439.121948
Internal energy at 298.15 K (Hartree): -439.11263
Enthalpy at 298.15 K (Hartree): -439.111686
Free energy at 298.15 K (Hartree): -439.157348
Heat capacity at 298.15 K (cal/mol K): 32.633
Atomization energy at 0 K (kcal/mol): -1773.24003256
Atomization energy at 298.15 K (kcal/mol): -1783.3906181441
Atomization enthalpy at 298.15 K (kcal/mol): -1793.466530157
Atomization free energy at 298.15 K (kcal/mol): -1652.320303278