Molecule SMILES: O=C1CC2(CC3CN23)C1
Rotational constants A, B, C (GHz): 4.58424, 1.10389, 1.05066
Dipole moment mu (Debye): 3.2242
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1164.3018
Zero-point vibrational energy (Hartree): 0.146982
Internal energy at 0 K (Hartree): -401.908226
Internal energy at 298.15 K (Hartree): -401.900564
Enthalpy at 298.15 K (Hartree): -401.89962
Free energy at 298.15 K (Hartree): -401.940828
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -1775.8034068251
Atomization energy at 298.15 K (kcal/mol): -1786.9937748221
Atomization enthalpy at 298.15 K (kcal/mol): -1797.069686835
Atomization free energy at 298.15 K (kcal/mol): -1653.3839310331