Molecule SMILES: O=CN1C2CC1C2
Rotational constants A, B, C (GHz): 6.6433, 2.11415, 2.07202
Dipole moment mu (Debye): 3.8934
Isotropic polarizability alpha (Bohr^3): 59.44
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 663.259
Zero-point vibrational energy (Hartree): 0.114443
Internal energy at 0 K (Hartree): -324.522792
Internal energy at 298.15 K (Hartree): -324.517031
Enthalpy at 298.15 K (Hartree): -324.516087
Free energy at 298.15 K (Hartree): -324.552413
Heat capacity at 298.15 K (cal/mol K): 21.698
Atomization energy at 0 K (kcal/mol): -1341.978824729
Atomization energy at 298.15 K (kcal/mol): -1350.806621341
Atomization enthalpy at 298.15 K (kcal/mol): -1358.511804352
Atomization free energy at 298.15 K (kcal/mol): -1249.31394319