Molecule SMILES: OCC12CC1C(=O)CN2
Rotational constants A, B, C (GHz): 3.65201, 1.12766, 1.00707
Dipole moment mu (Debye): 1.9129
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1195.8815
Zero-point vibrational energy (Hartree): 0.148344
Internal energy at 0 K (Hartree): -439.08242
Internal energy at 298.15 K (Hartree): -439.074058
Enthalpy at 298.15 K (Hartree): -439.073113
Free energy at 298.15 K (Hartree): -439.115767
Heat capacity at 298.15 K (cal/mol K): 31.639
Atomization energy at 0 K (kcal/mol): -1748.4358568081
Atomization energy at 298.15 K (kcal/mol): -1759.1863409961
Atomization enthalpy at 298.15 K (kcal/mol): -1769.2616255
Atomization free energy at 298.15 K (kcal/mol): -1626.2278515491