Molecule SMILES: CCOCC1CNC1=O
Rotational constants A, B, C (GHz): 4.10976, 0.74929, 0.68007
Dipole moment mu (Debye): 2.9642
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1681.8828
Zero-point vibrational energy (Hartree): 0.16996
Internal energy at 0 K (Hartree): -440.298396
Internal energy at 298.15 K (Hartree): -440.28847
Enthalpy at 298.15 K (Hartree): -440.287526
Free energy at 298.15 K (Hartree): -440.334968
Heat capacity at 298.15 K (cal/mol K): 34.509
Atomization energy at 0 K (kcal/mol): -1883.6201206781
Atomization energy at 298.15 K (kcal/mol): -1895.1662862781
Atomization enthalpy at 298.15 K (kcal/mol): -1906.428190301
Atomization free energy at 298.15 K (kcal/mol): -1750.0648701721