Molecule SMILES: CCC1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.22451, 1.79305, 1.31964
Dipole moment mu (Debye): 3.0938
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 973.322
Zero-point vibrational energy (Hartree): 0.153616
Internal energy at 0 K (Hartree): -347.800415
Internal energy at 298.15 K (Hartree): -347.7926
Enthalpy at 298.15 K (Hartree): -347.791655
Free energy at 298.15 K (Hartree): -347.832718
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1760.603256318
Atomization energy at 298.15 K (kcal/mol): -1771.6976154381
Atomization enthalpy at 298.15 K (kcal/mol): -1781.773527451
Atomization free energy at 298.15 K (kcal/mol): -1640.7458997731