Molecule SMILES: CCOC(CO)C1CN1
Rotational constants A, B, C (GHz): 1.88883, 1.25664, 0.91373
Dipole moment mu (Debye): 2.88
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1399.9233
Zero-point vibrational energy (Hartree): 0.193145
Internal energy at 0 K (Hartree): -441.443794
Internal energy at 298.15 K (Hartree): -441.433403
Enthalpy at 298.15 K (Hartree): -441.432459
Free energy at 298.15 K (Hartree): -441.480153
Heat capacity at 298.15 K (cal/mol K): 37.104
Atomization energy at 0 K (kcal/mol): -1974.5160543461
Atomization energy at 298.15 K (kcal/mol): -1987.547533749
Atomization enthalpy at 298.15 K (kcal/mol): -1999.995429782
Atomization free energy at 298.15 K (kcal/mol): -1827.456182651