Molecule SMILES: CC12CN1CC(=O)OC2
Rotational constants A, B, C (GHz): 3.55553, 1.34661, 1.1528
Dipole moment mu (Debye): 3.7481
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1089.5659
Zero-point vibrational energy (Hartree): 0.148199
Internal energy at 0 K (Hartree): -439.099684
Internal energy at 298.15 K (Hartree): -439.091667
Enthalpy at 298.15 K (Hartree): -439.090723
Free energy at 298.15 K (Hartree): -439.132068
Heat capacity at 298.15 K (cal/mol K): 30.828
Atomization energy at 0 K (kcal/mol): -1759.2691721841
Atomization energy at 298.15 K (kcal/mol): -1770.236146977
Atomization enthalpy at 298.15 K (kcal/mol): -1780.3120589901
Atomization free energy at 298.15 K (kcal/mol): -1636.456875758