Molecule SMILES: CCOC1CCC(=N)O1
Rotational constants A, B, C (GHz): 3.10312, 1.00817, 0.88267
Dipole moment mu (Debye): 2.9028
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1406.882
Zero-point vibrational energy (Hartree): 0.171149
Internal energy at 0 K (Hartree): -440.316713
Internal energy at 298.15 K (Hartree): -440.307596
Enthalpy at 298.15 K (Hartree): -440.306652
Free energy at 298.15 K (Hartree): -440.351639
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -1895.1142030311
Atomization energy at 298.15 K (kcal/mol): -1907.168023412
Atomization enthalpy at 298.15 K (kcal/mol): -1918.429927435
Atomization free energy at 298.15 K (kcal/mol): -1760.5260727111