Molecule SMILES: CCOCC1NC1CO
Rotational constants A, B, C (GHz): 4.91323, 0.57627, 0.55526
Dipole moment mu (Debye): 1.7324
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 2061.4467
Zero-point vibrational energy (Hartree): 0.192863
Internal energy at 0 K (Hartree): -441.442831
Internal energy at 298.15 K (Hartree): -441.432203
Enthalpy at 298.15 K (Hartree): -441.431259
Free energy at 298.15 K (Hartree): -441.480119
Heat capacity at 298.15 K (cal/mol K): 37.257
Atomization energy at 0 K (kcal/mol): -1973.9117631791
Atomization energy at 298.15 K (kcal/mol): -1986.7945229491
Atomization enthalpy at 298.15 K (kcal/mol): -1999.242418982
Atomization free energy at 298.15 K (kcal/mol): -1827.434847345