Molecule SMILES: O=CC12CN3CC(O1)C23
Rotational constants A, B, C (GHz): 3.87382, 1.47957, 1.27689
Dipole moment mu (Debye): 2.4654
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 974.433
Zero-point vibrational energy (Hartree): 0.124263
Internal energy at 0 K (Hartree): -437.811813
Internal energy at 298.15 K (Hartree): -437.804805
Enthalpy at 298.15 K (Hartree): -437.803861
Free energy at 298.15 K (Hartree): -437.843519
Heat capacity at 298.15 K (cal/mol K): 27.029
Atomization energy at 0 K (kcal/mol): -1578.970148759
Atomization energy at 298.15 K (kcal/mol): -1588.793174645
Atomization enthalpy at 298.15 K (kcal/mol): -1597.683094648
Atomization free energy at 298.15 K (kcal/mol): -1469.1033630031