Molecule SMILES: CC(=O)OC1CN2CC12
Rotational constants A, B, C (GHz): 3.92106, 1.02383, 0.98553
Dipole moment mu (Debye): 2.2161
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1269.1577
Zero-point vibrational energy (Hartree): 0.14677
Internal energy at 0 K (Hartree): -439.07326
Internal energy at 298.15 K (Hartree): -439.064551
Enthalpy at 298.15 K (Hartree): -439.063607
Free energy at 298.15 K (Hartree): -439.108075
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1742.6878743681
Atomization energy at 298.15 K (kcal/mol): -1753.220612933
Atomization enthalpy at 298.15 K (kcal/mol): -1763.296524946
Atomization free energy at 298.15 K (kcal/mol): -1621.401052321