Molecule SMILES: CN=C1OCC2CC12
Rotational constants A, B, C (GHz): 4.68178, 1.62782, 1.34059
Dipole moment mu (Debye): 2.7293
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 946.2159
Zero-point vibrational energy (Hartree): 0.143483
Internal energy at 0 K (Hartree): -363.867293
Internal energy at 298.15 K (Hartree): -363.859948
Enthalpy at 298.15 K (Hartree): -363.859003
Free energy at 298.15 K (Hartree): -363.899099
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1653.965631876
Atomization energy at 298.15 K (kcal/mol): -1664.465739973
Atomization enthalpy at 298.15 K (kcal/mol): -1673.948655981
Atomization free energy at 298.15 K (kcal/mol): -1540.173777325