Molecule SMILES: C1Cc2c(non2)OC1
Rotational constants A, B, C (GHz): 3.48919, 1.62465, 1.15165
Dipole moment mu (Debye): 5.4285
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 996.6979
Zero-point vibrational energy (Hartree): 0.115358
Internal energy at 0 K (Hartree): -453.915018
Internal energy at 298.15 K (Hartree): -453.908496
Enthalpy at 298.15 K (Hartree): -453.907552
Free energy at 298.15 K (Hartree): -453.94604
Heat capacity at 298.15 K (cal/mol K): 25.476
Atomization energy at 0 K (kcal/mol): -1495.12804376
Atomization energy at 298.15 K (kcal/mol): -1504.366858767
Atomization enthalpy at 298.15 K (kcal/mol): -1512.663782765
Atomization free energy at 298.15 K (kcal/mol): -1391.209415815