Molecule SMILES: CCc1c(onc1O)C
Rotational constants A, B, C (GHz): 2.0172, 1.66991, 0.97833
Dipole moment mu (Debye): 2.1246
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1217.8727
Zero-point vibrational energy (Hartree): 0.146685
Internal energy at 0 K (Hartree): -439.102546
Internal energy at 298.15 K (Hartree): -439.093298
Enthalpy at 298.15 K (Hartree): -439.092354
Free energy at 298.15 K (Hartree): -439.137022
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1761.0651029421
Atomization energy at 298.15 K (kcal/mol): -1771.2596141561
Atomization enthalpy at 298.15 K (kcal/mol): -1781.335526169
Atomization free energy at 298.15 K (kcal/mol): -1639.5655553441