Molecule SMILES: OCC1C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.25683, 1.90843, 1.48904
Dipole moment mu (Debye): 3.639
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 856.715
Zero-point vibrational energy (Hartree): 0.118644
Internal energy at 0 K (Hartree): -399.767753
Internal energy at 298.15 K (Hartree): -399.760437
Enthalpy at 298.15 K (Hartree): -399.759493
Free energy at 298.15 K (Hartree): -399.799758
Heat capacity at 298.15 K (cal/mol K): 27.009
Atomization energy at 0 K (kcal/mol): -1455.1701531671
Atomization energy at 298.15 K (kcal/mol): -1463.9107260281
Atomization enthalpy at 298.15 K (kcal/mol): -1472.208277535
Atomization free energy at 298.15 K (kcal/mol): -1354.6181110071