Molecule SMILES: CCOc1c(onn1)C
Rotational constants A, B, C (GHz): 3.28686, 1.07434, 0.82217
Dipole moment mu (Debye): 3.4034
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1382.6684
Zero-point vibrational energy (Hartree): 0.133877
Internal energy at 0 K (Hartree): -455.126483
Internal energy at 298.15 K (Hartree): -455.117266
Enthalpy at 298.15 K (Hartree): -455.116321
Free energy at 298.15 K (Hartree): -455.16173
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -1627.4816145311
Atomization energy at 298.15 K (kcal/mol): -1636.806398271
Atomization enthalpy at 298.15 K (kcal/mol): -1646.2886867701
Atomization free energy at 298.15 K (kcal/mol): -1512.843250339