Molecule SMILES: Cc1c(onn1)COC
Rotational constants A, B, C (GHz): 3.34661, 1.09645, 0.84053
Dipole moment mu (Debye): 4.655
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1338.4345
Zero-point vibrational energy (Hartree): 0.133783
Internal energy at 0 K (Hartree): -455.116993
Internal energy at 298.15 K (Hartree): -455.107655
Enthalpy at 298.15 K (Hartree): -455.106711
Free energy at 298.15 K (Hartree): -455.152858
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1621.526554121
Atomization energy at 298.15 K (kcal/mol): -1630.7754092721
Atomization enthalpy at 298.15 K (kcal/mol): -1640.2583252801
Atomization free energy at 298.15 K (kcal/mol): -1507.275990491