Molecule SMILES: CCC1NC1COC
Rotational constants A, B, C (GHz): 5.26902, 0.85789, 0.80007
Dipole moment mu (Debye): 1.332
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1512.1177
Zero-point vibrational energy (Hartree): 0.187545
Internal energy at 0 K (Hartree): -366.227326
Internal energy at 298.15 K (Hartree): -366.217645
Enthalpy at 298.15 K (Hartree): -366.216701
Free energy at 298.15 K (Hartree): -366.262589
Heat capacity at 298.15 K (cal/mol K): 33.935
Atomization energy at 0 K (kcal/mol): -1879.204339845
Atomization energy at 298.15 K (kcal/mol): -1891.792797894
Atomization enthalpy at 298.15 K (kcal/mol): -1903.648325431
Atomization free energy at 298.15 K (kcal/mol): -1740.839860363