Molecule SMILES: CC12CN1C(=O)C1OC21
Rotational constants A, B, C (GHz): 2.73727, 1.75046, 1.37307
Dipole moment mu (Debye): 3.975
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 960.5529
Zero-point vibrational energy (Hartree): 0.124092
Internal energy at 0 K (Hartree): -437.863812
Internal energy at 298.15 K (Hartree): -437.856432
Enthalpy at 298.15 K (Hartree): -437.855488
Free energy at 298.15 K (Hartree): -437.895436
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1611.59998925
Atomization energy at 298.15 K (kcal/mol): -1621.189581788
Atomization enthalpy at 298.15 K (kcal/mol): -1630.079501791
Atomization free energy at 298.15 K (kcal/mol): -1501.681747756