Molecule SMILES: CC12CC3C(CC13)C2=O
Rotational constants A, B, C (GHz): 2.35031, 2.01015, 1.61189
Dipole moment mu (Debye): 2.9765
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 941.4419
Zero-point vibrational energy (Hartree): 0.160643
Internal energy at 0 K (Hartree): -385.882862
Internal energy at 298.15 K (Hartree): -385.8755
Enthalpy at 298.15 K (Hartree): -385.874556
Free energy at 298.15 K (Hartree): -385.914294
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1908.4914398931
Atomization energy at 298.15 K (kcal/mol): -1920.7592408431
Atomization enthalpy at 298.15 K (kcal/mol): -1931.428148861
Atomization free energy at 298.15 K (kcal/mol): -1778.9604046041