Molecule SMILES: CC1C(C)C2(CN12)C=O
Rotational constants A, B, C (GHz): 2.96722, 1.25685, 1.04147
Dipole moment mu (Debye): 3.9793
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1216.0023
Zero-point vibrational energy (Hartree): 0.169308
Internal energy at 0 K (Hartree): -403.118149
Internal energy at 298.15 K (Hartree): -403.10888
Enthalpy at 298.15 K (Hartree): -403.107935
Free energy at 298.15 K (Hartree): -403.151934
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -1907.1893587181
Atomization energy at 298.15 K (kcal/mol): -1919.1484252401
Atomization enthalpy at 298.15 K (kcal/mol): -1930.409701754
Atomization free energy at 298.15 K (kcal/mol): -1772.1412643011