Molecule SMILES: CC1(CN2CC12)C=O
Rotational constants A, B, C (GHz): 3.49589, 1.84408, 1.52521
Dipole moment mu (Debye): 3.4592
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 877.7258
Zero-point vibrational energy (Hartree): 0.141235
Internal energy at 0 K (Hartree): -363.821461
Internal energy at 298.15 K (Hartree): -363.813816
Enthalpy at 298.15 K (Hartree): -363.812872
Free energy at 298.15 K (Hartree): -363.85341
Heat capacity at 298.15 K (cal/mol K): 28.603
Atomization energy at 0 K (kcal/mol): -1625.205639388
Atomization energy at 298.15 K (kcal/mol): -1635.517494785
Atomization enthalpy at 298.15 K (kcal/mol): -1645.001038302
Atomization free energy at 298.15 K (kcal/mol): -1511.503518624