Molecule SMILES: CC1(CC11CCC1)C=O
Rotational constants A, B, C (GHz): 2.95948, 1.15385, 1.01955
Dipole moment mu (Debye): 3.2566
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1269.0516
Zero-point vibrational energy (Hartree): 0.181049
Internal energy at 0 K (Hartree): -387.086052
Internal energy at 298.15 K (Hartree): -387.076724
Enthalpy at 298.15 K (Hartree): -387.07578
Free energy at 298.15 K (Hartree): -387.120186
Heat capacity at 298.15 K (cal/mol K): 34.936
Atomization energy at 0 K (kcal/mol): -2035.6523736891
Atomization energy at 298.15 K (kcal/mol): -2048.4635974331
Atomization enthalpy at 298.15 K (kcal/mol): -2060.318497461
Atomization free energy at 298.15 K (kcal/mol): -1894.4459059461