Molecule SMILES: c1c(coc1CC=O)N
Rotational constants A, B, C (GHz): 4.55172, 0.83973, 0.76899
Dipole moment mu (Debye): 3.7181
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1449.3881
Zero-point vibrational energy (Hartree): 0.123597
Internal energy at 0 K (Hartree): -437.915652
Internal energy at 298.15 K (Hartree): -437.906918
Enthalpy at 298.15 K (Hartree): -437.905973
Free energy at 298.15 K (Hartree): -437.950549
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1644.1300558101
Atomization energy at 298.15 K (kcal/mol): -1652.870001162
Atomization enthalpy at 298.15 K (kcal/mol): -1661.759293656
Atomization free energy at 298.15 K (kcal/mol): -1536.265651273