Molecule SMILES: C1C(CO1)N2CC(=O)C2
Rotational constants A, B, C (GHz): 5.62315, 0.85388, 0.77135
Dipole moment mu (Debye): 1.3673
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1420.1199
Zero-point vibrational energy (Hartree): 0.146528
Internal energy at 0 K (Hartree): -439.040857
Internal energy at 298.15 K (Hartree): -439.032441
Enthalpy at 298.15 K (Hartree): -439.031497
Free energy at 298.15 K (Hartree): -439.075316
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1722.3547002411
Atomization energy at 298.15 K (kcal/mol): -1733.0712989431
Atomization enthalpy at 298.15 K (kcal/mol): -1743.147210956
Atomization free energy at 298.15 K (kcal/mol): -1600.84448499