Molecule SMILES: Cn1cc(nn1)COC
Rotational constants A, B, C (GHz): 4.80325, 0.84797, 0.73069
Dipole moment mu (Debye): 3.5331
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1551.359
Zero-point vibrational energy (Hartree): 0.147351
Internal energy at 0 K (Hartree): -435.254234
Internal energy at 298.15 K (Hartree): -435.244898
Enthalpy at 298.15 K (Hartree): -435.243954
Free energy at 298.15 K (Hartree): -435.289909
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1695.375578295
Atomization energy at 298.15 K (kcal/mol): -1705.514241208
Atomization enthalpy at 298.15 K (kcal/mol): -1715.590153221
Atomization free energy at 298.15 K (kcal/mol): -1574.268223822