Molecule SMILES: Cn1cc2c(c1)COC2
Rotational constants A, B, C (GHz): 4.80659, 1.16626, 0.9563
Dipole moment mu (Debye): 3.5517
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1219.2943
Zero-point vibrational energy (Hartree): 0.149787
Internal energy at 0 K (Hartree): -401.97297
Internal energy at 298.15 K (Hartree): -401.964901
Enthalpy at 298.15 K (Hartree): -401.963957
Free energy at 298.15 K (Hartree): -402.00619
Heat capacity at 298.15 K (cal/mol K): 29.639
Atomization energy at 0 K (kcal/mol): -1816.430849521
Atomization energy at 298.15 K (kcal/mol): -1827.365821355
Atomization enthalpy at 298.15 K (kcal/mol): -1837.441733368
Atomization free energy at 298.15 K (kcal/mol): -1694.399174291