Molecule SMILES: CCC12CN3C1C(=O)C23
Rotational constants A, B, C (GHz): 2.68105, 1.49274, 1.14827
Dipole moment mu (Debye): 3.7194
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1108.9164
Zero-point vibrational energy (Hartree): 0.146995
Internal energy at 0 K (Hartree): -401.866938
Internal energy at 298.15 K (Hartree): -401.85896
Enthalpy at 298.15 K (Hartree): -401.858016
Free energy at 298.15 K (Hartree): -401.899793
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1749.894815233
Atomization energy at 298.15 K (kcal/mol): -1760.8868903861
Atomization enthalpy at 298.15 K (kcal/mol): -1770.962802399
Atomization free energy at 298.15 K (kcal/mol): -1627.634099218