Molecule SMILES: OC1=CC=C(N1)C1CO1
Rotational constants A, B, C (GHz): 5.31062, 0.93319, 0.83673
Dipole moment mu (Debye): 2.5752
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1327.3248
Zero-point vibrational energy (Hartree): 0.124537
Internal energy at 0 K (Hartree): -437.889868
Internal energy at 298.15 K (Hartree): -437.881639
Enthalpy at 298.15 K (Hartree): -437.880695
Free energy at 298.15 K (Hartree): -437.923238
Heat capacity at 298.15 K (cal/mol K): 30.556
Atomization energy at 0 K (kcal/mol): -1627.950363754
Atomization energy at 298.15 K (kcal/mol): -1637.0072011511
Atomization enthalpy at 298.15 K (kcal/mol): -1645.897121154
Atomization free energy at 298.15 K (kcal/mol): -1519.127752974