Molecule SMILES: CN1CC2(C1)CC(=O)O2
Rotational constants A, B, C (GHz): 5.76084, 0.9, 0.89219
Dipole moment mu (Debye): 4.5007
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1341.6485
Zero-point vibrational energy (Hartree): 0.146797
Internal energy at 0 K (Hartree): -439.08561
Internal energy at 298.15 K (Hartree): -439.077328
Enthalpy at 298.15 K (Hartree): -439.076384
Free energy at 298.15 K (Hartree): -439.118739
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1750.437610518
Atomization energy at 298.15 K (kcal/mol): -1761.2382954261
Atomization enthalpy at 298.15 K (kcal/mol): -1771.314207439
Atomization free energy at 298.15 K (kcal/mol): -1628.0928082971