Molecule SMILES: CCOc1[nH]cc(n1)C
Rotational constants A, B, C (GHz): 4.42076, 0.89103, 0.75197
Dipole moment mu (Debye): 1.968
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1541.5252
Zero-point vibrational energy (Hartree): 0.159202
Internal energy at 0 K (Hartree): -419.257965
Internal energy at 298.15 K (Hartree): -419.248506
Enthalpy at 298.15 K (Hartree): -419.247562
Free energy at 298.15 K (Hartree): -419.292847
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -1846.3209857181
Atomization energy at 298.15 K (kcal/mol): -1857.271645277
Atomization enthalpy at 298.15 K (kcal/mol): -1867.940553295
Atomization free energy at 298.15 K (kcal/mol): -1718.338642641