Molecule SMILES: CCC1CC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.66537, 1.06612, 0.86783
Dipole moment mu (Debye): 2.3649
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1325.2169
Zero-point vibrational energy (Hartree): 0.147935
Internal energy at 0 K (Hartree): -439.14097
Internal energy at 298.15 K (Hartree): -439.132508
Enthalpy at 298.15 K (Hartree): -439.131564
Free energy at 298.15 K (Hartree): -439.174485
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1785.1765087581
Atomization energy at 298.15 K (kcal/mol): -1795.864242046
Atomization enthalpy at 298.15 K (kcal/mol): -1805.9401540591
Atomization free energy at 298.15 K (kcal/mol): -1663.0739250111