Molecule SMILES: Cc1coc(n1)OC
Rotational constants A, B, C (GHz): 6.85343, 1.34147, 1.13788
Dipole moment mu (Debye): 2.5329
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1033.6868
Zero-point vibrational energy (Hartree): 0.118626
Internal energy at 0 K (Hartree): -399.830731
Internal energy at 298.15 K (Hartree): -399.822925
Enthalpy at 298.15 K (Hartree): -399.821981
Free energy at 298.15 K (Hartree): -399.863136
Heat capacity at 298.15 K (cal/mol K): 27.449
Atomization energy at 0 K (kcal/mol): -1494.689414969
Atomization energy at 298.15 K (kcal/mol): -1503.12250842
Atomization enthalpy at 298.15 K (kcal/mol): -1511.420059927
Atomization free energy at 298.15 K (kcal/mol): -1394.388376409