Molecule SMILES: CC12CCN1C(=O)OC2
Rotational constants A, B, C (GHz): 2.69275, 1.69957, 1.30104
Dipole moment mu (Debye): 5.1536
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1014.2399
Zero-point vibrational energy (Hartree): 0.149087
Internal energy at 0 K (Hartree): -439.119901
Internal energy at 298.15 K (Hartree): -439.112091
Enthalpy at 298.15 K (Hartree): -439.111146
Free energy at 298.15 K (Hartree): -439.152396
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1771.9555216371
Atomization energy at 298.15 K (kcal/mol): -1783.0523907931
Atomization enthalpy at 298.15 K (kcal/mol): -1793.1276752971
Atomization free energy at 298.15 K (kcal/mol): -1649.21287871