Molecule SMILES: CC(=O)C1(CC1)C
Rotational constants A, B, C (GHz): 3.7691, 2.52204, 1.74985
Dipole moment mu (Debye): 2.7069
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 768.2572
Zero-point vibrational energy (Hartree): 0.146603
Internal energy at 0 K (Hartree): -309.736328
Internal energy at 298.15 K (Hartree): -309.728474
Enthalpy at 298.15 K (Hartree): -309.72753
Free energy at 298.15 K (Hartree): -309.768317
Heat capacity at 298.15 K (cal/mol K): 28.834
Atomization energy at 0 K (kcal/mol): -1624.236137983
Atomization energy at 298.15 K (kcal/mol): -1634.416843999
Atomization enthalpy at 298.15 K (kcal/mol): -1643.901015025
Atomization free energy at 298.15 K (kcal/mol): -1513.308862017