Molecule SMILES: C1COCCN1CC=O
Rotational constants A, B, C (GHz): 4.12424, 0.878, 0.76813
Dipole moment mu (Debye): 1.9105
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1463.9785
Zero-point vibrational energy (Hartree): 0.17127
Internal energy at 0 K (Hartree): -440.280258
Internal energy at 298.15 K (Hartree): -440.271591
Enthalpy at 298.15 K (Hartree): -440.270647
Free energy at 298.15 K (Hartree): -440.314262
Heat capacity at 298.15 K (cal/mol K): 32.072
Atomization energy at 0 K (kcal/mol): -1872.238362436
Atomization energy at 298.15 K (kcal/mol): -1884.5745618671
Atomization enthalpy at 298.15 K (kcal/mol): -1895.83646589
Atomization free energy at 298.15 K (kcal/mol): -1737.071668818