Molecule SMILES: CC12CN1C(=O)C21CC1
Rotational constants A, B, C (GHz): 2.17755, 1.89817, 1.28124
Dipole moment mu (Debye): 4.2759
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1039.3964
Zero-point vibrational energy (Hartree): 0.146834
Internal energy at 0 K (Hartree): -401.923519
Internal energy at 298.15 K (Hartree): -401.915226
Enthalpy at 298.15 K (Hartree): -401.914282
Free energy at 298.15 K (Hartree): -401.956122
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1785.399901962
Atomization energy at 298.15 K (kcal/mol): -1796.1943117801
Atomization enthalpy at 298.15 K (kcal/mol): -1806.270223793
Atomization free energy at 298.15 K (kcal/mol): -1662.981053679