Molecule SMILES: CC(OC=N)C1CCO1
Rotational constants A, B, C (GHz): 2.56537, 1.14131, 0.92125
Dipole moment mu (Debye): 3.5355
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1338.5789
Zero-point vibrational energy (Hartree): 0.169762
Internal energy at 0 K (Hartree): -440.264175
Internal energy at 298.15 K (Hartree): -440.254575
Enthalpy at 298.15 K (Hartree): -440.253631
Free energy at 298.15 K (Hartree): -440.29977
Heat capacity at 298.15 K (cal/mol K): 33.936
Atomization energy at 0 K (kcal/mol): -1862.1461351891
Atomization energy at 298.15 K (kcal/mol): -1873.8968687231
Atomization enthalpy at 298.15 K (kcal/mol): -1885.158772746
Atomization free energy at 298.15 K (kcal/mol): -1727.97780839