Molecule SMILES: O=CC12NC1C1CC2O1
Rotational constants A, B, C (GHz): 3.15129, 1.62821, 1.34568
Dipole moment mu (Debye): 3.3356
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 952.1747
Zero-point vibrational energy (Hartree): 0.125369
Internal energy at 0 K (Hartree): -437.822811
Internal energy at 298.15 K (Hartree): -437.816058
Enthalpy at 298.15 K (Hartree): -437.815114
Free energy at 298.15 K (Hartree): -437.85403
Heat capacity at 298.15 K (cal/mol K): 26.924
Atomization energy at 0 K (kcal/mol): -1585.871492741
Atomization energy at 298.15 K (kcal/mol): -1595.854533422
Atomization enthalpy at 298.15 K (kcal/mol): -1604.744453425
Atomization free energy at 298.15 K (kcal/mol): -1475.699110102