Molecule SMILES: CC12CN1C(=O)OC2
Rotational constants A, B, C (GHz): 4.18236, 1.88174, 1.57048
Dipole moment mu (Debye): 5.1444
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 826.5488
Zero-point vibrational energy (Hartree): 0.119558
Internal energy at 0 K (Hartree): -399.822165
Internal energy at 298.15 K (Hartree): -399.815278
Enthalpy at 298.15 K (Hartree): -399.814333
Free energy at 298.15 K (Hartree): -399.853145
Heat capacity at 298.15 K (cal/mol K): 25.855
Atomization energy at 0 K (kcal/mol): -1489.314172875
Atomization energy at 298.15 K (kcal/mol): -1498.323947097
Atomization enthalpy at 298.15 K (kcal/mol): -1506.620871095
Atomization free energy at 298.15 K (kcal/mol): -1388.11893399