Molecule SMILES: Cc1c2c([nH]n1)COC2
Rotational constants A, B, C (GHz): 3.23903, 1.48844, 1.0397
Dipole moment mu (Debye): 1.0727
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1117.1605
Zero-point vibrational energy (Hartree): 0.138429
Internal energy at 0 K (Hartree): -418.021441
Internal energy at 298.15 K (Hartree): -418.013531
Enthalpy at 298.15 K (Hartree): -418.012587
Free energy at 298.15 K (Hartree): -418.054275
Heat capacity at 298.15 K (cal/mol K): 28.96
Atomization energy at 0 K (kcal/mol): -1698.242666916
Atomization energy at 298.15 K (kcal/mol): -1708.388232428
Atomization enthalpy at 298.15 K (kcal/mol): -1717.871148436
Atomization free energy at 298.15 K (kcal/mol): -1582.346147179