Molecule SMILES: CCc1ncc(o1)CO
Rotational constants A, B, C (GHz): 4.48132, 0.88561, 0.77819
Dipole moment mu (Debye): 1.907
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1479.0187
Zero-point vibrational energy (Hartree): 0.147635
Internal energy at 0 K (Hartree): -439.122449
Internal energy at 298.15 K (Hartree): -439.113327
Enthalpy at 298.15 K (Hartree): -439.112383
Free energy at 298.15 K (Hartree): -439.157503
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1773.5544145691
Atomization energy at 298.15 K (kcal/mol): -1783.8279919171
Atomization enthalpy at 298.15 K (kcal/mol): -1793.90390393
Atomization free energy at 298.15 K (kcal/mol): -1652.4175671731