Molecule SMILES: CN1CC2(CC12)OC=O
Rotational constants A, B, C (GHz): 5.47214, 0.87459, 0.82926
Dipole moment mu (Debye): 4.0035
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1394.5326
Zero-point vibrational energy (Hartree): 0.145925
Internal energy at 0 K (Hartree): -439.048735
Internal energy at 298.15 K (Hartree): -439.040009
Enthalpy at 298.15 K (Hartree): -439.039065
Free energy at 298.15 K (Hartree): -439.082557
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1727.2982161431
Atomization energy at 298.15 K (kcal/mol): -1737.8202870551
Atomization enthalpy at 298.15 K (kcal/mol): -1747.896199068
Atomization free energy at 298.15 K (kcal/mol): -1605.388277659