Molecule SMILES: CC1N2CC2C1=O
Rotational constants A, B, C (GHz): 3.58909, 3.24991, 2.02581
Dipole moment mu (Debye): 2.0706
Isotropic polarizability alpha (Bohr^3): 57.86
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 655.1656
Zero-point vibrational energy (Hartree): 0.1133
Internal energy at 0 K (Hartree): -324.547957
Internal energy at 298.15 K (Hartree): -324.54159
Enthalpy at 298.15 K (Hartree): -324.540646
Free energy at 298.15 K (Hartree): -324.578035
Heat capacity at 298.15 K (cal/mol K): 23.622
Atomization energy at 0 K (kcal/mol): -1357.770088714
Atomization energy at 298.15 K (kcal/mol): -1366.217614872
Atomization enthalpy at 298.15 K (kcal/mol): -1373.922797883
Atomization free energy at 298.15 K (kcal/mol): -1265.391978788