Molecule SMILES: CN1CC2OC(=O)CC12
Rotational constants A, B, C (GHz): 3.52451, 1.27734, 1.10147
Dipole moment mu (Debye): 4.7466
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1133.4794
Zero-point vibrational energy (Hartree): 0.148454
Internal energy at 0 K (Hartree): -439.108221
Internal energy at 298.15 K (Hartree): -439.100419
Enthalpy at 298.15 K (Hartree): -439.099475
Free energy at 298.15 K (Hartree): -439.140804
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1764.6262165171
Atomization energy at 298.15 K (kcal/mol): -1775.728105745
Atomization enthalpy at 298.15 K (kcal/mol): -1785.804017758
Atomization free energy at 298.15 K (kcal/mol): -1641.938794382