Molecule SMILES: OCC1CC2C(O)CN12
Rotational constants A, B, C (GHz): 3.23413, 1.1071, 1.03219
Dipole moment mu (Debye): 3.1
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1233.3724
Zero-point vibrational energy (Hartree): 0.171368
Internal energy at 0 K (Hartree): -440.221932
Internal energy at 298.15 K (Hartree): -440.213191
Enthalpy at 298.15 K (Hartree): -440.212247
Free energy at 298.15 K (Hartree): -440.255756
Heat capacity at 298.15 K (cal/mol K): 33.346
Atomization energy at 0 K (kcal/mol): -1835.6382725021
Atomization energy at 298.15 K (kcal/mol): -1847.9280362671
Atomization enthalpy at 298.15 K (kcal/mol): -1859.18994029
Atomization free energy at 298.15 K (kcal/mol): -1700.3586272641