Molecule SMILES: CCc1c(onn1)CO
Rotational constants A, B, C (GHz): 1.86232, 1.72289, 1.00147
Dipole moment mu (Debye): 2.7212
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1187.4124
Zero-point vibrational energy (Hartree): 0.134955
Internal energy at 0 K (Hartree): -455.125177
Internal energy at 298.15 K (Hartree): -455.116166
Enthalpy at 298.15 K (Hartree): -455.115222
Free energy at 298.15 K (Hartree): -455.160017
Heat capacity at 298.15 K (cal/mol K): 31.831
Atomization energy at 0 K (kcal/mol): -1626.6620877771
Atomization energy at 298.15 K (kcal/mol): -1636.1161383711
Atomization enthalpy at 298.15 K (kcal/mol): -1645.5990543791
Atomization free energy at 298.15 K (kcal/mol): -1511.768327422