Molecule SMILES: CC(=O)C12CN3CC1C23
Rotational constants A, B, C (GHz): 3.66828, 1.35044, 1.13666
Dipole moment mu (Debye): 1.7774
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1097.853
Zero-point vibrational energy (Hartree): 0.147308
Internal energy at 0 K (Hartree): -401.891064
Internal energy at 298.15 K (Hartree): -401.883095
Enthalpy at 298.15 K (Hartree): -401.882151
Free energy at 298.15 K (Hartree): -401.924147
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1765.034097367
Atomization energy at 298.15 K (kcal/mol): -1776.031820101
Atomization enthalpy at 298.15 K (kcal/mol): -1786.107732114
Atomization free energy at 298.15 K (kcal/mol): -1642.916453404