Molecule SMILES: CCC1(CC2CC12)C=O
Rotational constants A, B, C (GHz): 2.06538, 1.56549, 1.13175
Dipole moment mu (Debye): 2.4264
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1187.4324
Zero-point vibrational energy (Hartree): 0.181388
Internal energy at 0 K (Hartree): -387.072137
Internal energy at 298.15 K (Hartree): -387.06301
Enthalpy at 298.15 K (Hartree): -387.062066
Free energy at 298.15 K (Hartree): -387.106226
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -2026.9205859541
Atomization energy at 298.15 K (kcal/mol): -2039.8579390071
Atomization enthalpy at 298.15 K (kcal/mol): -2051.712839035
Atomization free energy at 298.15 K (kcal/mol): -1885.6858803061