Molecule SMILES: O=CN1CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.95096, 1.0848, 0.93457
Dipole moment mu (Debye): 2.4204
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1199.1112
Zero-point vibrational energy (Hartree): 0.125487
Internal energy at 0 K (Hartree): -437.86316
Internal energy at 298.15 K (Hartree): -437.855706
Enthalpy at 298.15 K (Hartree): -437.854762
Free energy at 298.15 K (Hartree): -437.895558
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1611.190853382
Atomization energy at 298.15 K (kcal/mol): -1620.7340102541
Atomization enthalpy at 298.15 K (kcal/mol): -1629.623930257
Atomization free energy at 298.15 K (kcal/mol): -1501.758303854