Molecule SMILES: Cc1c(cn[nH]1)COC
Rotational constants A, B, C (GHz): 3.23025, 1.06562, 0.84091
Dipole moment mu (Debye): 2.5381
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1384.5829
Zero-point vibrational energy (Hartree): 0.159747
Internal energy at 0 K (Hartree): -419.222391
Internal energy at 298.15 K (Hartree): -419.212981
Enthalpy at 298.15 K (Hartree): -419.212037
Free energy at 298.15 K (Hartree): -419.257464
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1823.9979805521
Atomization energy at 298.15 K (kcal/mol): -1834.9793880521
Atomization enthalpy at 298.15 K (kcal/mol): -1845.64829607
Atomization free energy at 298.15 K (kcal/mol): -1696.1354916941