Molecule SMILES: CC1(N)C(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.36254, 1.56086, 1.28865
Dipole moment mu (Debye): 3.0105
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1066.2152
Zero-point vibrational energy (Hartree): 0.146465
Internal energy at 0 K (Hartree): -439.092687
Internal energy at 298.15 K (Hartree): -439.083789
Enthalpy at 298.15 K (Hartree): -439.082845
Free energy at 298.15 K (Hartree): -439.125857
Heat capacity at 298.15 K (cal/mol K): 33.671
Atomization energy at 0 K (kcal/mol): -1754.878491711
Atomization energy at 298.15 K (kcal/mol): -1765.2926310751
Atomization enthalpy at 298.15 K (kcal/mol): -1775.3685430881
Atomization free energy at 298.15 K (kcal/mol): -1632.559417359