Molecule SMILES: CCOCC1NC1CC
Rotational constants A, B, C (GHz): 4.94766, 0.57254, 0.54862
Dipole moment mu (Debye): 1.2682
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 2154.8389
Zero-point vibrational energy (Hartree): 0.215784
Internal energy at 0 K (Hartree): -405.521153
Internal energy at 298.15 K (Hartree): -405.510119
Enthalpy at 298.15 K (Hartree): -405.509175
Free energy at 298.15 K (Hartree): -405.558696
Heat capacity at 298.15 K (cal/mol K): 38.908
Atomization energy at 0 K (kcal/mol): -2159.3927559261
Atomization energy at 298.15 K (kcal/mol): -2173.798480039
Atomization enthalpy at 298.15 K (kcal/mol): -2187.432368082
Atomization free energy at 298.15 K (kcal/mol): -1999.960916787