Molecule SMILES: CN1CC2(O)C1CC2=O
Rotational constants A, B, C (GHz): 2.8118, 1.3843, 1.1603
Dipole moment mu (Debye): 4.119
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1116.1039
Zero-point vibrational energy (Hartree): 0.145462
Internal energy at 0 K (Hartree): -439.050882
Internal energy at 298.15 K (Hartree): -439.042153
Enthalpy at 298.15 K (Hartree): -439.041209
Free energy at 298.15 K (Hartree): -439.084259
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -1728.645477966
Atomization energy at 298.15 K (kcal/mol): -1739.165666351
Atomization enthalpy at 298.15 K (kcal/mol): -1749.241578364
Atomization free energy at 298.15 K (kcal/mol): -1606.456297977