Molecule SMILES: CCOc1c(ocn1)C
Rotational constants A, B, C (GHz): 3.28251, 1.07272, 0.82093
Dipole moment mu (Debye): 0.3995
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1400.5861
Zero-point vibrational energy (Hartree): 0.146789
Internal energy at 0 K (Hartree): -439.121943
Internal energy at 298.15 K (Hartree): -439.112687
Enthalpy at 298.15 K (Hartree): -439.111743
Free energy at 298.15 K (Hartree): -439.157183
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1773.2368950151
Atomization energy at 298.15 K (kcal/mol): -1783.4263861571
Atomization enthalpy at 298.15 K (kcal/mol): -1793.50229817
Atomization free energy at 298.15 K (kcal/mol): -1652.216764293