Molecule SMILES: CC1CC2C(CC12)C=O
Rotational constants A, B, C (GHz): 4.14069, 0.94156, 0.87902
Dipole moment mu (Debye): 3.2146
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1386.7093
Zero-point vibrational energy (Hartree): 0.182075
Internal energy at 0 K (Hartree): -387.076405
Internal energy at 298.15 K (Hartree): -387.06753
Enthalpy at 298.15 K (Hartree): -387.066586
Free energy at 298.15 K (Hartree): -387.111152
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -2029.5987943661
Atomization energy at 298.15 K (kcal/mol): -2042.6942796871
Atomization enthalpy at 298.15 K (kcal/mol): -2054.549179715
Atomization free energy at 298.15 K (kcal/mol): -1888.7769896401