Molecule SMILES: CC1C2C(C)CC12C=O
Rotational constants A, B, C (GHz): 2.57714, 1.26385, 1.01523
Dipole moment mu (Debye): 3.3263
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1263.6847
Zero-point vibrational energy (Hartree): 0.181524
Internal energy at 0 K (Hartree): -387.083584
Internal energy at 298.15 K (Hartree): -387.074313
Enthalpy at 298.15 K (Hartree): -387.073369
Free energy at 298.15 K (Hartree): -387.11731
Heat capacity at 298.15 K (cal/mol K): 35.032
Atomization energy at 0 K (kcal/mol): -2034.103681477
Atomization energy at 298.15 K (kcal/mol): -2046.9506732341
Atomization enthalpy at 298.15 K (kcal/mol): -2058.805573262
Atomization free energy at 298.15 K (kcal/mol): -1892.641190062