Molecule SMILES: CCc1c(non1)OC
Rotational constants A, B, C (GHz): 2.10471, 1.58036, 0.96453
Dipole moment mu (Debye): 3.6215
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1224.1908
Zero-point vibrational energy (Hartree): 0.135038
Internal energy at 0 K (Hartree): -455.107371
Internal energy at 298.15 K (Hartree): -455.098469
Enthalpy at 298.15 K (Hartree): -455.097524
Free energy at 298.15 K (Hartree): -455.14169
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1615.488662523
Atomization energy at 298.15 K (kcal/mol): -1625.011111598
Atomization enthalpy at 298.15 K (kcal/mol): -1634.4934000971
Atomization free energy at 298.15 K (kcal/mol): -1500.267969979