Molecule SMILES: Cc1cc(n[nH]1)COC
Rotational constants A, B, C (GHz): 4.6967, 0.81751, 0.71792
Dipole moment mu (Debye): 1.8971
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1606.3465
Zero-point vibrational energy (Hartree): 0.159286
Internal energy at 0 K (Hartree): -419.224313
Internal energy at 298.15 K (Hartree): -419.214734
Enthalpy at 298.15 K (Hartree): -419.21379
Free energy at 298.15 K (Hartree): -419.260132
Heat capacity at 298.15 K (cal/mol K): 33.358
Atomization energy at 0 K (kcal/mol): -1825.20405285
Atomization energy at 298.15 K (kcal/mol): -1836.0794113291
Atomization enthalpy at 298.15 K (kcal/mol): -1846.748319347
Atomization free energy at 298.15 K (kcal/mol): -1697.8096857061