Molecule SMILES: CCN(C)C1COC1=O
Rotational constants A, B, C (GHz): 3.14317, 1.01389, 0.92544
Dipole moment mu (Debye): 3.5169
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1358.7734
Zero-point vibrational energy (Hartree): 0.169971
Internal energy at 0 K (Hartree): -440.291838
Internal energy at 298.15 K (Hartree): -440.282198
Enthalpy at 298.15 K (Hartree): -440.281254
Free energy at 298.15 K (Hartree): -440.327076
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -1879.504916656
Atomization energy at 298.15 K (kcal/mol): -1891.23054983
Atomization enthalpy at 298.15 K (kcal/mol): -1902.492453853
Atomization free energy at 298.15 K (kcal/mol): -1745.112569144