Molecule SMILES: OC12CC1OCC21CN1
Rotational constants A, B, C (GHz): 2.42237, 1.86619, 1.32765
Dipole moment mu (Debye): 1.2043
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 991.0263
Zero-point vibrational energy (Hartree): 0.148257
Internal energy at 0 K (Hartree): -439.031819
Internal energy at 298.15 K (Hartree): -439.024027
Enthalpy at 298.15 K (Hartree): -439.023083
Free energy at 298.15 K (Hartree): -439.063767
Heat capacity at 298.15 K (cal/mol K): 31.038
Atomization energy at 0 K (kcal/mol): -1716.6832738991
Atomization energy at 298.15 K (kcal/mol): -1727.791438217
Atomization enthalpy at 298.15 K (kcal/mol): -1737.86735023
Atomization free energy at 298.15 K (kcal/mol): -1593.597383549