Molecule SMILES: CC12CN3CC(=O)C1C23
Rotational constants A, B, C (GHz): 3.01213, 1.59412, 1.27832
Dipole moment mu (Debye): 2.8852
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1023.5671
Zero-point vibrational energy (Hartree): 0.148727
Internal energy at 0 K (Hartree): -401.931668
Internal energy at 298.15 K (Hartree): -401.924299
Enthalpy at 298.15 K (Hartree): -401.923354
Free energy at 298.15 K (Hartree): -401.963258
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1790.513472803
Atomization energy at 298.15 K (kcal/mol): -1801.8877009371
Atomization enthalpy at 298.15 K (kcal/mol): -1811.962985441
Atomization free energy at 298.15 K (kcal/mol): -1667.458957903