Molecule SMILES: CC12CN1C(=O)OCC2
Rotational constants A, B, C (GHz): 2.66921, 1.61744, 1.21072
Dipole moment mu (Debye): 5.4398
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1058.8041
Zero-point vibrational energy (Hartree): 0.148298
Internal energy at 0 K (Hartree): -439.104128
Internal energy at 298.15 K (Hartree): -439.096113
Enthalpy at 298.15 K (Hartree): -439.095169
Free energy at 298.15 K (Hartree): -439.136741
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1762.05782218
Atomization energy at 298.15 K (kcal/mol): -1773.026051991
Atomization enthalpy at 298.15 K (kcal/mol): -1783.101964004
Atomization free energy at 298.15 K (kcal/mol): -1639.389225315