Molecule SMILES: CC12CC(=O)OC1CN2
Rotational constants A, B, C (GHz): 2.83173, 1.48434, 1.23107
Dipole moment mu (Debye): 3.1335
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1060.0647
Zero-point vibrational energy (Hartree): 0.148582
Internal energy at 0 K (Hartree): -439.114394
Internal energy at 298.15 K (Hartree): -439.106493
Enthalpy at 298.15 K (Hartree): -439.105548
Free energy at 298.15 K (Hartree): -439.147283
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1768.4998295741
Atomization energy at 298.15 K (kcal/mol): -1779.539595411
Atomization enthalpy at 298.15 K (kcal/mol): -1789.6148799151
Atomization free energy at 298.15 K (kcal/mol): -1646.0044251931