Molecule SMILES: O=C1CN2CC1C2
Rotational constants A, B, C (GHz): 5.29239, 2.73393, 2.46416
Dipole moment mu (Debye): 2.0133
Isotropic polarizability alpha (Bohr^3): 56.61
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 589.838
Zero-point vibrational energy (Hartree): 0.115987
Internal energy at 0 K (Hartree): -324.55226
Internal energy at 298.15 K (Hartree): -324.547035
Enthalpy at 298.15 K (Hartree): -324.546091
Free energy at 298.15 K (Hartree): -324.581099
Heat capacity at 298.15 K (cal/mol K): 20.824
Atomization energy at 0 K (kcal/mol): -1360.470259941
Atomization energy at 298.15 K (kcal/mol): -1369.634401377
Atomization enthalpy at 298.15 K (kcal/mol): -1377.339584388
Atomization free energy at 298.15 K (kcal/mol): -1267.314666364