Molecule SMILES: O=COC12CN3CC1C23
Rotational constants A, B, C (GHz): 4.77612, 1.06181, 1.01718
Dipole moment mu (Debye): 2.8326
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1166.3861
Zero-point vibrational energy (Hartree): 0.124264
Internal energy at 0 K (Hartree): -437.815562
Internal energy at 298.15 K (Hartree): -437.808253
Enthalpy at 298.15 K (Hartree): -437.807309
Free energy at 298.15 K (Hartree): -437.847912
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1581.3226800001
Atomization energy at 298.15 K (kcal/mol): -1590.956825677
Atomization enthalpy at 298.15 K (kcal/mol): -1599.84674568
Atomization free energy at 298.15 K (kcal/mol): -1471.86001004