Molecule SMILES: O=C1CCC2(CN2)C1
Rotational constants A, B, C (GHz): 4.46582, 1.54405, 1.31881
Dipole moment mu (Debye): 3.569
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 943.4519
Zero-point vibrational energy (Hartree): 0.143054
Internal energy at 0 K (Hartree): -363.870264
Internal energy at 298.15 K (Hartree): -363.863126
Enthalpy at 298.15 K (Hartree): -363.862182
Free energy at 298.15 K (Hartree): -363.901845
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1655.8299611151
Atomization energy at 298.15 K (kcal/mol): -1666.4599635751
Atomization enthalpy at 298.15 K (kcal/mol): -1675.943507092
Atomization free energy at 298.15 K (kcal/mol): -1541.8969170391