Molecule SMILES: O=CC1(CN2CC12)C=O
Rotational constants A, B, C (GHz): 2.47037, 1.57888, 1.17784
Dipole moment mu (Debye): 2.1383
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1047.7981
Zero-point vibrational energy (Hartree): 0.122516
Internal energy at 0 K (Hartree): -437.843563
Internal energy at 298.15 K (Hartree): -437.835286
Enthalpy at 298.15 K (Hartree): -437.834342
Free energy at 298.15 K (Hartree): -437.877188
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1598.8935595091
Atomization energy at 298.15 K (kcal/mol): -1607.920276474
Atomization enthalpy at 298.15 K (kcal/mol): -1616.810196477
Atomization free energy at 298.15 K (kcal/mol): -1490.230963524