Molecule SMILES: Cc1coc2c1[nH]cc2
Rotational constants A, B, C (GHz): 3.2642, 1.64221, 1.10001
Dipole moment mu (Debye): 2.6288
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1055.9222
Zero-point vibrational energy (Hartree): 0.126813
Internal energy at 0 K (Hartree): -400.792491
Internal energy at 298.15 K (Hartree): -400.785139
Enthalpy at 298.15 K (Hartree): -400.784194
Free energy at 298.15 K (Hartree): -400.824046
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1703.5212726241
Atomization energy at 298.15 K (kcal/mol): -1713.129062923
Atomization enthalpy at 298.15 K (kcal/mol): -1722.018355417
Atomization free energy at 298.15 K (kcal/mol): -1593.815756681